2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C19H22N4O — CID 135434874

IUPAC2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H22N4O/c1-13-8-10-14(11-9-13)17-16(12-20)18(24)23-19(22-17)21-15-6-4-2-3-5-7-15/h8-11,15H,2-7H2,1H3,(H2,21,22,23,24)
InChIKeyAFMHUFSAEGEBDJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.75
Rot. Bonds3

About 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434874) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434874
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C19H22N4O/c1-13-8-10-14(11-9-13)17-16(12-20)18(24)23-19(22-17)21-15-6-4-2-3-5-7-15/h8-11,15H,2-7H2,1H3,(H2,21,22,23,24)
InChIKeyAFMHUFSAEGEBDJ-UHFFFAOYSA-N
XLogP3.75
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.75
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-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434874) is 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AFMHUFSAEGEBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-8-10-14(11-9-13)17-16(12-20)18(24)23-19(22-17)21-15-6-4-2-3-5-7-15/h8-11,15H,2-7H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).