4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

C18H16N6O — CID 505432

IUPAC4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C18H16N6O/c1-25-15-4-2-3-13(9-15)10-16-22-17(20)24-18(23-16)21-14-7-5-12(11-19)6-8-14/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyQWTWAVFNYJRMLN-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.67
Rot. Bonds5

About 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505432) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505432
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C18H16N6O/c1-25-15-4-2-3-13(9-15)10-16-22-17(20)24-18(23-16)21-14-7-5-12(11-19)6-8-14/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKeyQWTWAVFNYJRMLN-UHFFFAOYSA-N
XLogP2.67
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-Amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486409
4-[[4-Amino-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486410
4-[[4-Amino-6-(2,4,6-trifluorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486414
4-[[4-(Methylamino)-6-(1-naphthyloxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 24887175
4-[[4-Amino-6-(1-naphthyloxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 24887176
4-[[4-(Methylamino)-6-(2-naphthyloxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 24887423
4-[[4-Amino-6-(2-naphthyloxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 24887424
4-[(4-amino-6-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-[3-[(E)-2-cyanovinyl]phenoxy]benzonitrile
CID 56600061
4-[[4-Ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
CID 57396524
4-[[4-Ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
CID 57401759
4-[[4-[4-(2-Methoxyethyl)phenoxy]-6-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 71740571
4-[[4-Amino-6-(2,6-difluoro-4-methoxy-anilino)pyrimidin-2-yl]amino]benzonitrile
CID 146000280

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505432) is 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is COc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is QWTWAVFNYJRMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-25-15-4-2-3-13(9-15)10-16-22-17(20)24-18(23-16)21-14-7-5-12(11-19)6-8-14/h2-9H,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 332.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).