8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one

C14H22N2O — CID 123645119

IUPAC8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one
SMILESCCCCC1CCC=C2CN(C)C(=O)N=C2C1
InChIInChI=1S/C14H22N2O/c1-3-4-6-11-7-5-8-12-10-16(2)14(17)15-13(12)9-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyIKNPSIKCYBBJPZ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.41
Rot. Bonds3

About 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one

8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one (PubChem CID 123645119) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one.

Molecular Properties

Compound Name8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one
PubChem CID123645119
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one
SMILESCCCCC1CCC=C2CN(C)C(=O)N=C2C1
InChIInChI=1S/C14H22N2O/c1-3-4-6-11-7-5-8-12-10-16(2)14(17)15-13(12)9-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyIKNPSIKCYBBJPZ-UHFFFAOYSA-N
XLogP3.41
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-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

2-butylthietane
CID 102085907
4-dodecyl-1-methylpyrrolidin-2-one
CID 175232910
5-butyl-2-methylcyclohex-2-en-1-one
CID 12827096
3-pentylcyclopentan-1-one
CID 11040911
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
4-butyl-1-hydroxyazonan-2-one
CID 154939767
1,5-dibutylpiperidin-2-one
CID 139951277
4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile
CID 70371218
(3S)-3-hexylcyclohexan-1-one
CID 15091678
1-butyl-5-propylpyrrolidin-3-one
CID 132576580
3-octylcyclohexan-1-one
CID 11830718
(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone
CID 114963777

Frequently Asked Questions

What is the IUPAC name of 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one?
The IUPAC name of 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one (CID 123645119) is 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one.
What is the SMILES notation for 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one?
The canonical SMILES for 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one is CCCCC1CCC=C2CN(C)C(=O)N=C2C1.
What is the InChIKey of 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one?
The InChIKey is IKNPSIKCYBBJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-4-6-11-7-5-8-12-10-16(2)14(17)15-13(12)9-11/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one?
8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one is sourced from PubChem (CID 123645119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).