4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile

C18H13N3O2 — CID 135501757

IUPAC4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H13N3O2/c1-23-14-9-7-12(8-10-14)16-15(11-19)18(22)21-17(20-16)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)
InChIKeyGJOQBJRUWFZOHT-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.98
Rot. Bonds3

About 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135501757) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135501757
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C18H13N3O2/c1-23-14-9-7-12(8-10-14)16-15(11-19)18(22)21-17(20-16)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)
InChIKeyGJOQBJRUWFZOHT-UHFFFAOYSA-N
XLogP2.98
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-6-(4-methoxyphenyl)-2-(3-methylphenyl)-5-pyrimidinecarbonitrile
CID 135496594
6-Methyl-5-(4-methylphenoxy)-2-phenylpyrimidin-4-ol
CID 135498716
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
2-(2,3-Difluorobenzylsulfanyl)-4-hydroxy-6-(4-methoxyphenyl)-pyrimidine-5-carbonitrile
CID 135907759
2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-phenyl-1H-pyrimidin-4-one
CID 135437680
4-Hydroxy-6-(3-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile
CID 135478115
2-(4-Methoxyphenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741853
2-(4-(Trifluoromethoxy)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741890
5-(4-amino-6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile
CID 164614471
2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile
CID 164616959
5-(6-oxo-1H-pyrimidin-2-yl)-2-phenylmethoxybenzonitrile
CID 164626053
3-(4-methoxyphenyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 867736

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile (CID 135501757) is 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GJOQBJRUWFZOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-23-14-9-7-12(8-10-14)16-15(11-19)18(22)21-17(20-16)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22).
What are the key properties of 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 303.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135501757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).