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

C15H15FN4O — CID 135434857

IUPAC2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H15FN4O/c1-2-3-8-18-15-19-13(12(9-17)14(21)20-15)10-4-6-11(16)7-5-10/h4-7H,2-3,8H2,1H3,(H2,18,19,20,21)
InChIKeyPWPXXKHKMRFYOX-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.66
Rot. Bonds5

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

2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434857) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434857
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H15FN4O/c1-2-3-8-18-15-19-13(12(9-17)14(21)20-15)10-4-6-11(16)7-5-10/h4-7H,2-3,8H2,1H3,(H2,18,19,20,21)
InChIKeyPWPXXKHKMRFYOX-UHFFFAOYSA-N
XLogP2.66
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434857) is 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCNc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PWPXXKHKMRFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-2-3-8-18-15-19-13(12(9-17)14(21)20-15)10-4-6-11(16)7-5-10/h4-7H,2-3,8H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).