2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

C17H19N5O — CID 135434890

IUPAC2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccnc2)nc(NC2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H19N5O/c18-10-14-15(12-6-5-9-19-11-12)21-17(22-16(14)23)20-13-7-3-1-2-4-8-13/h5-6,9,11,13H,1-4,7-8H2,(H2,20,21,22,23)
InChIKeyNQYKTGXVMIYDFK-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.84
Rot. Bonds3

About 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135434890) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135434890
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccnc2)nc(NC2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H19N5O/c18-10-14-15(12-6-5-9-19-11-12)21-17(22-16(14)23)20-13-7-3-1-2-4-8-13/h5-6,9,11,13H,1-4,7-8H2,(H2,20,21,22,23)
InChIKeyNQYKTGXVMIYDFK-UHFFFAOYSA-N
XLogP2.84
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (CID 135434890) is 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccnc2)nc(NC2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is NQYKTGXVMIYDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-10-14-15(12-6-5-9-19-11-12)21-17(22-16(14)23)20-13-7-3-1-2-4-8-13/h5-6,9,11,13H,1-4,7-8H2,(H2,20,21,22,23).
What are the key properties of 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).