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

C21H18FN5O — CID 135430604

IUPAC4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C21H18FN5O/c22-16-8-6-15(7-9-16)19-18(14-23)20(28)25-21(24-19)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9H,10-13H2,(H,24,25,28)
InChIKeyWMDHSTOYWOYDNC-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.77
Rot. Bonds3

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

4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135430604) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
PubChem CID135430604
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O
InChIInChI=1S/C21H18FN5O/c22-16-8-6-15(7-9-16)19-18(14-23)20(28)25-21(24-19)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9H,10-13H2,(H,24,25,28)
InChIKeyWMDHSTOYWOYDNC-UHFFFAOYSA-N
XLogP2.77
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile (CID 135430604) is 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O.
What is the InChIKey of 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is WMDHSTOYWOYDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c22-16-8-6-15(7-9-16)19-18(14-23)20(28)25-21(24-19)27-12-10-26(11-13-27)17-4-2-1-3-5-17/h1-9H,10-13H2,(H,24,25,28).
What are the key properties of 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 375.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135430604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).