Standard Compound Records

Database Entry: cq_09988

2D-Structure

3D-Structure

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Basic Information

Name:Cyromazine;2-Cyclopropylamino-4,6-diamino-s-triazine;Cyclopropylmelamine
Synonyms:Cyromazine;2-Cyclopropylamino-4,6-diamino-s-triazine;Cyclopropylmelamine;1,3,5-Triazine-2,4,6-triamine, N-cyclopropyl-;2,4-Diamino-6-(cyclopropylamino)-s-triazine (8CI);66215-27-8;AI3-52713;Armor;Azimethiphos;BRN 0882879;CGA 72662;CYROMAZINE;Caswell No. 167B;Ciromazina [INN-Spanish];Citation;Cypromazine;Cyromazine [ANSI:BSI:ISO];Cyromazine [BAN:INN];Cyromazinum [INN-Latin];EINECS 266-257-8;EPA Pesticide Chemical Code 121301;HSDB 6602;Larvadex;Larvadex Premix;N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine;Neporex;OMS-2014;Trigard;Vetrazin;Vetrazin (pesticide);Vetrazine;N4-cyclopropyl-1,3,5-triazine-2,4,6-triamine;N-cyclopropylmelamine;Cyclopropyl-1,3,5-triazine-2,4,6-triamine;Diamino-6-(cyclopropylamino)-s-triazine;N-cyclopropyltriazine-2,4,6-triamine;N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine
Molecular Weight:166.1838
Formula:C6H10N6
CAS:66215-27-8
Isomeric SMILES:C1CC1NC2=NC(=NC(=N2)N)N
Canonical SMILES:C1CC1NC2=NC(=NC(=N2)N)N
InChI:InChI=1/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
Experimental Water Solubility:1.3E+004 mg/L [TOMLIN,C (1997) @ pH 7.1]
Predicted Water Solubility:7.95 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.06 [TOMLIN,C (1997); pH 7.1]

Biology and Chemistry related

KEGG Compound ID:C14147
PubChem SID:187071
PubChem CID:47866
ChemIDplus:066215278
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7403|
UM-BBD ID:|c0257|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2201121,22,6,7117.7N_AN_AN_A
2C2211120,22,8,9217.7N_AN_AN_A
3C417914,11,1244181.0N_AN_AN_A
4C418915,11,1354181.0N_AN_AN_A
5C4191012,13,1666159.5N_AN_AN_A
6C3221220,21,16,103324.1N_AN_AN_A
7N14717,1,277N_AN_AN_AN_A
8N15718,3,487N_AN_AN_AN_A
9N11517,181010N_AN_AN_AN_A
10N12617,191111N_AN_AN_AN_A
11N13618,191211N_AN_AN_AN_A
12N16819,22,599N_AN_AN_AN_A
13H6320N_AN_A0.285N_AN_AN_A
14H7320N_AN_A0.535N_AN_AN_A
15H8321N_AN_A0.285N_AN_AN_A
16H9321N_AN_A0.535N_AN_AN_A
17H10422N_AN_A1.35N_AN_AN_A
18H1114N_AN_A6.59N_AN_AN_A
19H2114N_AN_A6.59N_AN_AN_A
20H3115N_AN_A6.59N_AN_AN_A
21H4115N_AN_A6.59N_AN_AN_A
22H5216N_AN_A4.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.096694352
C13N14 Mass data:172.116823379
C12N15 Mass data:172.078903711
C13N15 Mass data:178.099032738

Miscellanea

Order_Status:DONE
Organism:aci; cel; cgb; cta; dcbr; dcin; dfru; dmgr; dncr; dpyo; dre; dtan; dtni; eath; egma; elsa; eru; erw; esof; ezma; hal; hsa; map; mbo; mmu; mtu; nph; pfa; pha; rba; rno; spa; spb; spz; tbr; tcr; vfi; abo; aha; dame; dbmo; dyli; ecc; ece; eci; ecj; eco; ecp; ecs; emte; fal; gbe; gfo; hwa; ko; pen; ptr; reh; rha; sat; sbo; sdy; sec; sfl; sfx; sgl; sph; spi; spj; spk; spt; ssn; stm; stt; sty; xla; xtr; afm; bbt; bra; cbd; cfa; ckl; cmi; dcnb; dkwa; dpkn; dsba; dsmi; dspd; ecv; ftw; gga; mbb; sen; sfv; syr; syx; tan; ypi
Location:Fridge C UW Box 6 F5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: drug