3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile

C19H16N4O — CID 3233931

IUPAC3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccccc1CNc1ccnc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C19H16N4O/c1-24-17-8-3-2-6-16(17)13-22-18-9-10-21-19(23-18)15-7-4-5-14(11-15)12-20/h2-11H,13H2,1H3,(H,21,22,23)
InChIKeyRSAAAHWIGXCRSH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.64
Rot. Bonds5

About 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile

3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile (PubChem CID 3233931) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
PubChem CID3233931
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccccc1CNc1ccnc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C19H16N4O/c1-24-17-8-3-2-6-16(17)13-22-18-9-10-21-19(23-18)15-7-4-5-14(11-15)12-20/h2-11H,13H2,1H3,(H,21,22,23)
InChIKeyRSAAAHWIGXCRSH-UHFFFAOYSA-N
XLogP3.64
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Methoxypyrimidin-2-Yl)amino]-2-[(3-Methylbut-2-En-1-Yl)oxy]benzonitrile
CID 16074556
(2s)-2-(4-Methoxy-3,5-Dimethylphenyl)-5-Methyl-2-(3-Pyrimidin-5-Ylphenyl)-2h-Imidazol-4-Amine
CID 49836033
Etravirine impurity 5
CID 486382
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
2,4-NH2Pyrimidin,5(35-ME-4-meo)benzyl
CID 12655201
5-[[4-Methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 12655203
Cysteine Protease inhibitor
CID 12000657

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile (CID 3233931) is 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile is COc1ccccc1CNc1ccnc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The InChIKey is RSAAAHWIGXCRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-24-17-8-3-2-6-16(17)13-22-18-9-10-21-19(23-18)15-7-4-5-14(11-15)12-20/h2-11H,13H2,1H3,(H,21,22,23).
What are the key properties of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 3233931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).