2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C17H18N4O — CID 135448832

IUPAC2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H18N4O/c18-12-14-15(13-8-4-3-5-9-13)19-17(20-16(14)22)21-10-6-1-2-7-11-21/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,20,22)
InChIKeyOEWDJSAXCIUTRE-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.69
Rot. Bonds2

About 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135448832) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135448832
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H18N4O/c18-12-14-15(13-8-4-3-5-9-13)19-17(20-16(14)22)21-10-6-1-2-7-11-21/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,20,22)
InChIKeyOEWDJSAXCIUTRE-UHFFFAOYSA-N
XLogP2.69
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135448832) is 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is OEWDJSAXCIUTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c18-12-14-15(13-8-4-3-5-9-13)19-17(20-16(14)22)21-10-6-1-2-7-11-21/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,20,22).
What are the key properties of 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 294.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135448832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).