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

C14H13FN4O — CID 135434861

IUPAC4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H13FN4O/c1-2-7-17-14-18-12(11(8-16)13(20)19-14)9-3-5-10(15)6-4-9/h3-6H,2,7H2,1H3,(H2,17,18,19,20)
InChIKeyOVJYOBGLFHKBDL-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.27
Rot. Bonds4

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

4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile (PubChem CID 135434861) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
PubChem CID135434861
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H13FN4O/c1-2-7-17-14-18-12(11(8-16)13(20)19-14)9-3-5-10(15)6-4-9/h3-6H,2,7H2,1H3,(H2,17,18,19,20)
InChIKeyOVJYOBGLFHKBDL-UHFFFAOYSA-N
XLogP2.27
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile (CID 135434861) is 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile is CCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
The InChIKey is OVJYOBGLFHKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-7-17-14-18-12(11(8-16)13(20)19-14)9-3-5-10(15)6-4-9/h3-6H,2,7H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile has a molecular weight of 272.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).