6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile

C19H22N4O — CID 135412483

IUPAC6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2nc(N3CCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H22N4O/c1-13(2)14-6-8-15(9-7-14)17-16(12-20)18(24)22-19(21-17)23-10-4-3-5-11-23/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22,24)
InChIKeyRPEQRRUOKCBHNN-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.42
Rot. Bonds3

About 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile

6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135412483) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135412483
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2nc(N3CCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H22N4O/c1-13(2)14-6-8-15(9-7-14)17-16(12-20)18(24)22-19(21-17)23-10-4-3-5-11-23/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22,24)
InChIKeyRPEQRRUOKCBHNN-UHFFFAOYSA-N
XLogP3.42
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4(3H)-Pyrimidinone, 6-[1-(2,6-difluorophenyl)ethyl]-2-(ethylmethylamino)-5-methyl-
CID 135454796
4-[1-(2,6-difluorophenyl)ethyl]-2-[isopropyl(methyl)amino]-5-methyl-1H-pyrimidin-6-one
CID 135846095
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl(propyl)amino]-1H-pyrimidin-6-one
CID 135846117
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135434838
2-(4-Benzylpiperazin-1-yl)-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
CID 135577790
4(3H)-Pyrimidinone, 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(1-piperidinyl)-
CID 135771931
2-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methyl-5-(3-methylbutyl)pyrimidin-4(3H)-one
CID 135399497
4-(4-Isopropylphenyl)-2-(4-morpholinyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135448837
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
2-[2-(3-(r)-Aminopiperidin-1-yl)-4,5-dimethyl-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11348315
US10023543, Example 1
CID 92044509
4-Hydroxy-2-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 135420422

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (CID 135412483) is 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is CC(C)c1ccc(-c2nc(N3CCCCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is RPEQRRUOKCBHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13(2)14-6-8-15(9-7-14)17-16(12-20)18(24)22-19(21-17)23-10-4-3-5-11-23/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22,24).
What are the key properties of 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-piperidin-1-yl-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135412483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).