3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C38H41N13 — CID 157122704

IUPAC3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCN(Cc1ccccc1)Cc1nc(N)nc(Nc2cccc(C#N)c2)n1.Cc1ccc(Nc2nc(N)nc(CN(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C19H19N7.C19H22N6/c1-26(12-14-6-3-2-4-7-14)13-17-23-18(21)25-19(24-17)22-16-9-5-8-15(10-16)11-20;1-14-8-10-16(11-9-14)21-19-23-17(22-18(20)24-19)13-25(2)12-15-6-4-3-5-7-15/h2-10H,12-13H2,1H3,(H3,21,22,23,24,25);3-11H,12-13H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyAIDVEEQGWCQOLG-UHFFFAOYSA-N
MW679.84 g/mol
LogP5.84
Rot. Bonds12

About 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 157122704) has the molecular formula C38H41N13 and a molecular weight of 679.84 g/mol. Its IUPAC name is 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID157122704
Molecular FormulaC38H41N13
Molecular Weight679.84 g/mol
Exact Mass679.36
IUPAC Name3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCN(Cc1ccccc1)Cc1nc(N)nc(Nc2cccc(C#N)c2)n1.Cc1ccc(Nc2nc(N)nc(CN(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C19H19N7.C19H22N6/c1-26(12-14-6-3-2-4-7-14)13-17-23-18(21)25-19(24-17)22-16-9-5-8-15(10-16)11-20;1-14-8-10-16(11-9-14)21-19-23-17(22-18(20)24-19)13-25(2)12-15-6-4-3-5-7-15/h2-10H,12-13H2,1H3,(H3,21,22,23,24,25);3-11H,12-13H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyAIDVEEQGWCQOLG-UHFFFAOYSA-N
XLogP5.84
TPSA183.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 17489842
2-N-(3-methylphenyl)-6-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 134708244
6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4793369
2-N-(4-fluorophenyl)-6-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 26300352
2-N-(3-methylphenyl)-6-[[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 134696973
6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78818933
3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112920155
2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 12655286
3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112936977
(4-cyanophenyl)methyl 3-(4-amino-6-anilino-1,3,5-triazin-2-yl)propanoate
CID 8003590
3-[[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]benzonitrile;3-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]benzonitrile;6-[1-[benzyl(ethyl)amino]ethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine;6-[[benzyl(propan-2-yl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;6-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;6-(1,3-dihydroisoindol-2-ylmethyl)-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;6-[(N-methylanilino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine;2-N-(4-methylphenyl)-6-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 165002822
2-N-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 71095114

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 157122704) is 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is CN(Cc1ccccc1)Cc1nc(N)nc(Nc2cccc(C#N)c2)n1.Cc1ccc(Nc2nc(N)nc(CN(C)Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AIDVEEQGWCQOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7.C19H22N6/c1-26(12-14-6-3-2-4-7-14)13-17-23-18(21)25-19(24-17)22-16-9-5-8-15(10-16)11-20;1-14-8-10-16(11-9-14)21-19-23-17(22-18(20)24-19)13-25(2)12-15-6-4-3-5-7-15/h2-10H,12-13H2,1H3,(H3,21,22,23,24,25);3-11H,12-13H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 679.84 g/mol, XLogP of 5.84, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[[benzyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile;6-[[benzyl(methyl)amino]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 157122704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).