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

C19H18N6O2 — CID 505431

IUPAC4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1ccc(OC)c(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H18N6O2/c1-26-15-7-8-16(27-2)13(9-15)10-17-23-18(21)25-19(24-17)22-14-5-3-12(11-20)4-6-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyJREXIUOIWMSYOK-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.68
Rot. Bonds6

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

4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505431) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505431
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1ccc(OC)c(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H18N6O2/c1-26-15-7-8-16(27-2)13(9-15)10-17-23-18(21)25-19(24-17)22-14-5-3-12(11-20)4-6-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyJREXIUOIWMSYOK-UHFFFAOYSA-N
XLogP2.68
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[4-Amino-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486410
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
6-[(4-methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 714743
(E)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 17455756
1-[2-(2,5-Dimethoxyphenyl)ethyl]-3-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 3013258
4-chloro-6-(4-methoxyphenyl)-N-(4-methylphenyl)-1,3,5-triazin-2-amine
CID 164619745
6-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)oxymethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 171348368
4-[[4-Amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505430
Benzonitrile, 4-((4-amino-6-((2,3-dimethoxyphenyl)methyl)-1,3,5-triazin-2-yl)amino)-
CID 505434
Benzonitrile, 4-((4-amino-6-((3,5-dimethoxyphenyl)methyl)-1,3,5-triazin-2-yl)amino)-
CID 505437

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505431) is 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is COc1ccc(OC)c(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is JREXIUOIWMSYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-26-15-7-8-16(27-2)13(9-15)10-17-23-18(21)25-19(24-17)22-14-5-3-12(11-20)4-6-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 362.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).