4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile

C13H16N4O — CID 60706426

IUPAC4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H16N4O/c1-9-7-10(2)16-13(11(9)8-14)17-5-3-12(18)15-4-6-17/h7H,3-6H2,1-2H3,(H,15,18)
InChIKeyTWQGRPCRZURKLD-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.90
Rot. Bonds1

About 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile

4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile (PubChem CID 60706426) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
PubChem CID60706426
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H16N4O/c1-9-7-10(2)16-13(11(9)8-14)17-5-3-12(18)15-4-6-17/h7H,3-6H2,1-2H3,(H,15,18)
InChIKeyTWQGRPCRZURKLD-UHFFFAOYSA-N
XLogP0.90
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile (CID 60706426) is 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCNC(=O)CC2)n1.
What is the InChIKey of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The InChIKey is TWQGRPCRZURKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-7-10(2)16-13(11(9)8-14)17-5-3-12(18)15-4-6-17/h7H,3-6H2,1-2H3,(H,15,18).
What are the key properties of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile has a molecular weight of 244.30 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 60706426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).