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

C16H16N4O2 — CID 135448857

IUPAC4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N3CCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H16N4O2/c1-22-12-6-4-11(5-7-12)14-13(10-17)15(21)19-16(18-14)20-8-2-3-9-20/h4-7H,2-3,8-9H2,1H3,(H,18,19,21)
InChIKeyDOLXQXZQGIKGLO-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.92
Rot. Bonds3

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

4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135448857) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135448857
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N3CCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C16H16N4O2/c1-22-12-6-4-11(5-7-12)14-13(10-17)15(21)19-16(18-14)20-8-2-3-9-20/h4-7H,2-3,8-9H2,1H3,(H,18,19,21)
InChIKeyDOLXQXZQGIKGLO-UHFFFAOYSA-N
XLogP1.92
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

5H-Thiazolo[3,2-a]pyrimidine-6-carbonitrile, 2,3-dihydro-7-(4-methoxyphenyl)-5-oxo-
CID 625240
2-amino-4-[3-cyano-4-(2-methylpropoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245104
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
11-Benzyl-5-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161723
2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
4-Hydroxy-6-(4-methoxyphenyl)-2-morpholino-pyrimidine-5-carbonitrile
CID 135434911
4-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-2-piperidino-5-pyrimidinecarbonitrile
CID 135468324
2-(benzylamino)-6-(4-methoxyphenyl)pyrimidin-4(3H)-one
CID 135414572
5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-methoxybenzonitrile
CID 136235504
4-[3-cyano-4-(2-methylpropoxy)phenyl]-2-(methylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245105
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175147
4-Hydroxy-6-(4-methoxyphenyl)-2-(octylamino)pyrimidine-5-carbonitrile
CID 135434906

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile (CID 135448857) is 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N3CCCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is DOLXQXZQGIKGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-12-6-4-11(5-7-12)14-13(10-17)15(21)19-16(18-14)20-8-2-3-9-20/h4-7H,2-3,8-9H2,1H3,(H,18,19,21).
What are the key properties of 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135448857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).