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

C17H17FN4O — CID 135434858

IUPAC2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NC2CCCCC2)[nH]c1=O
InChIInChI=1S/C17H17FN4O/c18-12-8-6-11(7-9-12)15-14(10-19)16(23)22-17(21-15)20-13-4-2-1-3-5-13/h6-9,13H,1-5H2,(H2,20,21,22,23)
InChIKeyHUDSMKLNIBYSTH-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.19
Rot. Bonds3

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

2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434858) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434858
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NC2CCCCC2)[nH]c1=O
InChIInChI=1S/C17H17FN4O/c18-12-8-6-11(7-9-12)15-14(10-19)16(23)22-17(21-15)20-13-4-2-1-3-5-13/h6-9,13H,1-5H2,(H2,20,21,22,23)
InChIKeyHUDSMKLNIBYSTH-UHFFFAOYSA-N
XLogP3.19
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.19
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 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434858) is 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(NC2CCCCC2)[nH]c1=O.
What is the InChIKey of 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HUDSMKLNIBYSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-12-8-6-11(7-9-12)15-14(10-19)16(23)22-17(21-15)20-13-4-2-1-3-5-13/h6-9,13H,1-5H2,(H2,20,21,22,23).
What are the key properties of 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 312.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-(4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).