4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C12H19N3O — CID 5023819

IUPAC4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCCCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C12H19N3O/c1-2-3-7-10-9-6-4-5-8-13-11(9)15-12(16)14-10/h2-8H2,1H3,(H2,13,14,15,16)
InChIKeyUNHVIFAGABJPIC-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.86
Rot. Bonds3

About 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 5023819) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID5023819
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCCCCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C12H19N3O/c1-2-3-7-10-9-6-4-5-8-13-11(9)15-12(16)14-10/h2-8H2,1H3,(H2,13,14,15,16)
InChIKeyUNHVIFAGABJPIC-UHFFFAOYSA-N
XLogP1.86
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one 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-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 5023819) is 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CCCCc1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is UNHVIFAGABJPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-3-7-10-9-6-4-5-8-13-11(9)15-12(16)14-10/h2-8H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 5023819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).