2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one

C9H12N2O2 — CID 18731333

IUPAC2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one
SMILESCCC(=O)C(C)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O2/c1-3-7(12)6(2)9-10-5-4-8(13)11-9/h4-6H,3H2,1-2H3,(H,10,11,13)
InChIKeyWFPVPWCLLZQDDO-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.85
Rot. Bonds3

About 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one

2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one (PubChem CID 18731333) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one
PubChem CID18731333
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one
SMILESCCC(=O)C(C)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O2/c1-3-7(12)6(2)9-10-5-4-8(13)11-9/h4-6H,3H2,1-2H3,(H,10,11,13)
InChIKeyWFPVPWCLLZQDDO-UHFFFAOYSA-N
XLogP0.85
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-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 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one (CID 18731333) is 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one is CCC(=O)C(C)c1nccc(=O)[nH]1.
What is the InChIKey of 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is WFPVPWCLLZQDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-7(12)6(2)9-10-5-4-8(13)11-9/h4-6H,3H2,1-2H3,(H,10,11,13).
What are the key properties of 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one?
2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 180.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopentan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18731333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).