2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

C10H15N3O — CID 83671007

IUPAC2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCNCC2
InChIInChI=1S/C10H15N3O/c1-7-12-9-4-6-11-5-3-8(9)10(14)13(7)2/h11H,3-6H2,1-2H3
InChIKeyZWELPKJUGCDDRE-UHFFFAOYSA-N
MW193.25 g/mol
LogP-0.22
Rot. Bonds

About 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (PubChem CID 83671007) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
PubChem CID83671007
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCNCC2
InChIInChI=1S/C10H15N3O/c1-7-12-9-4-6-11-5-3-8(9)10(14)13(7)2/h11H,3-6H2,1-2H3
InChIKeyZWELPKJUGCDDRE-UHFFFAOYSA-N
XLogP-0.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Aminoethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 11367765
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-(dimethylamino)-N-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxamide
CID 136880733
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
2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 135671154
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (CID 83671007) is 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCNCC2.
What is the InChIKey of 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is ZWELPKJUGCDDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-7-12-9-4-6-11-5-3-8(9)10(14)13(7)2/h11H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 193.25 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 83671007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).