4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C14H22N4O — CID 3301323

IUPAC4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCN1CCCCC1c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C14H22N4O/c1-18-9-5-3-7-11(18)12-10-6-2-4-8-15-13(10)17-14(19)16-12/h11H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyJAOZZDNKZDHWLI-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.67
Rot. Bonds1

About 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 3301323) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID3301323
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCN1CCCCC1c1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C14H22N4O/c1-18-9-5-3-7-11(18)12-10-6-2-4-8-15-13(10)17-14(19)16-12/h11H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyJAOZZDNKZDHWLI-UHFFFAOYSA-N
XLogP1.67
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1-methylpiperidin-2-yl)-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

Related Compounds

1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4675623
3-(1-methylpiperidin-3-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3430854
1-methyl-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4669426
3-(1-benzylpiperidin-2-yl)-2,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine
CID 3960673
4-(3,4-dichlorophenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
CID 4263937
1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4545737
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137011861
4-(1-methylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3421878
4-tert-butyl-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-2-one
CID 3930641
4,6-dimethyl-2-[(2S)-1-methylpiperidin-2-yl]pyrimidine
CID 95817120
4-(1-ethylpiperidin-2-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 4201906

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 3301323) is 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is CN1CCCCC1c1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is JAOZZDNKZDHWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-18-9-5-3-7-11(18)12-10-6-2-4-8-15-13(10)17-14(19)16-12/h11H,2-9H2,1H3,(H2,15,16,17,19).
What are the key properties of 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 262.36 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-2-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 3301323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).