2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

C9H13N3O — CID 135671154

IUPAC2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCNCC2
InChIInChI=1S/C9H13N3O/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6/h10H,2-5H2,1H3,(H,11,12,13)
InChIKeyDJXOCPHFYNUINN-UHFFFAOYSA-N
MW179.22 g/mol
LogP-0.23
Rot. Bonds

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

2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (PubChem CID 135671154) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
PubChem CID135671154
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCNCC2
InChIInChI=1S/C9H13N3O/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6/h10H,2-5H2,1H3,(H,11,12,13)
InChIKeyDJXOCPHFYNUINN-UHFFFAOYSA-N
XLogP-0.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136089133
2-Methyl-5,6,7,8-tetrahydropyrido[4,3-D]pyrimidin-4(3H)-one
CID 135578164
3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one dihydrochloride
CID 136237223
2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido(4,5-d)azepin-4-one dihydrochloride
CID 154857238
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methylpropyl)acetamide
CID 135896886
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 135931992
6,7,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4(5H)-one
CID 135741817
2,4-dimethyl-5-[1-(3,3,3-trifluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136043593
2,4-dimethyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1H-pyrimidin-6-one
CID 136091214
5-(2-aminoethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136758124
2,4-dimethyl-5-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]-1H-pyrimidin-6-one
CID 136786637
2,4-dimethyl-5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136819380

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (CID 135671154) is 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCNCC2.
What is the InChIKey of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is DJXOCPHFYNUINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6/h10H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 179.22 g/mol, XLogP of -0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 135671154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).