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

C19H15N5O2 — CID 91462523

IUPAC4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cccc(C(N=O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H15N5O2/c1-26-16-4-2-3-14(11-16)18(24-25)17-9-10-21-19(23-17)22-15-7-5-13(12-20)6-8-15/h2-11,18H,1H3,(H,21,22,23)
InChIKeyCJPXNZGATSUEPE-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.96
Rot. Bonds6

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

4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 91462523) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID91462523
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cccc(C(N=O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H15N5O2/c1-26-16-4-2-3-14(11-16)18(24-25)17-9-10-21-19(23-17)22-15-7-5-13(12-20)6-8-15/h2-11,18H,1H3,(H,21,22,23)
InChIKeyCJPXNZGATSUEPE-UHFFFAOYSA-N
XLogP3.96
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921279
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109318102
4-(4-methoxy-2-nitrosoanilino)benzonitrile
CID 91108712

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile (CID 91462523) is 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile is COc1cccc(C(N=O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is CJPXNZGATSUEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-26-16-4-2-3-14(11-16)18(24-25)17-9-10-21-19(23-17)22-15-7-5-13(12-20)6-8-15/h2-11,18H,1H3,(H,21,22,23).
What are the key properties of 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 345.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 91462523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).