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

C19H18N6O — CID 505433

IUPAC4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCOc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H18N6O/c1-2-26-16-5-3-4-14(10-16)11-17-23-18(21)25-19(24-17)22-15-8-6-13(12-20)7-9-15/h3-10H,2,11H2,1H3,(H3,21,22,23,24,25)
InChIKeyNZKPBIJHHVNPJG-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.06
Rot. Bonds6

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

4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505433) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505433
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCCOc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H18N6O/c1-2-26-16-5-3-4-14(10-16)11-17-23-18(21)25-19(24-17)22-15-8-6-13(12-20)7-9-15/h3-10H,2,11H2,1H3,(H3,21,22,23,24,25)
InChIKeyNZKPBIJHHVNPJG-UHFFFAOYSA-N
XLogP3.06
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
CID 16074550
4-[(4-Amino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
CID 16074552
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-(Cyclohexoxy)-6-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 57399276
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-Ethyl-6-(2-morpholin-4-ylethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
CID 72163446
4-[[4-Cyclopropyl-6-(2-morpholin-4-ylethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
CID 72163447
(E)-3-[3-[5-[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]-2-methylphenoxy]-5-methylphenyl]prop-2-enenitrile
CID 155566496
2-Anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile
CID 166626097
4-[[4-Amino-6-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 168288700

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505433) is 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is CCOc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is NZKPBIJHHVNPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-2-26-16-5-3-4-14(10-16)11-17-23-18(21)25-19(24-17)22-15-8-6-13(12-20)7-9-15/h3-10H,2,11H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.06, 6 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-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).