4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile

C22H21N5O — CID 135434880

IUPAC4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H21N5O/c1-16-7-9-17(10-8-16)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3,(H,24,25,28)
InChIKeyREIHWSWOMHTLEJ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.94
Rot. Bonds3

About 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile

4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135434880) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
PubChem CID135434880
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H21N5O/c1-16-7-9-17(10-8-16)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3,(H,24,25,28)
InChIKeyREIHWSWOMHTLEJ-UHFFFAOYSA-N
XLogP2.94
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.94
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

4-Quinazolinol, 5,6,7,8-tetrahydro-2-(4-phenyl-1-piperazinyl)-
CID 135417551
5-Ethyl-2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-6-methyl-3H-pyrimidin-4-one
CID 135477410
2-(4-Benzylpiperazin-1-yl)-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
CID 135577790
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
4-Methyl-N-[[4-(2-cyanophenyl)piperazino]methyl]benzamide
CID 10088259
8-methyl-4-(4-methylphenyl)-2-[(4-methylphenyl)amino]-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 667372
6-Phenyl-3-[5-(4-phenylpiperazin-1-yl)pentyl]pyrimidin-4-one
CID 134130379
5-benzyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135400037
6-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135402502
2-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-4(3H)-one
CID 135491353
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
CID 137175146
4-prop-2-enyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 137640592

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile (CID 135434880) is 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is REIHWSWOMHTLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-16-7-9-17(10-8-16)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3,(H,24,25,28).
What are the key properties of 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).