3-(3-oxopentan-2-yl)pyrimidin-4-one

C9H12N2O2 — CID 64868669

IUPAC3-(3-oxopentan-2-yl)pyrimidin-4-one
SMILESCCC(=O)C(C)n1cnccc1=O
InChIInChI=1S/C9H12N2O2/c1-3-8(12)7(2)11-6-10-5-4-9(11)13/h4-7H,3H2,1-2H3
InChIKeyPFJJUJSYGFACQD-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.78
Rot. Bonds3

About 3-(3-oxopentan-2-yl)pyrimidin-4-one

3-(3-oxopentan-2-yl)pyrimidin-4-one (PubChem CID 64868669) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(3-oxopentan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-oxopentan-2-yl)pyrimidin-4-one
PubChem CID64868669
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(3-oxopentan-2-yl)pyrimidin-4-one
SMILESCCC(=O)C(C)n1cnccc1=O
InChIInChI=1S/C9H12N2O2/c1-3-8(12)7(2)11-6-10-5-4-9(11)13/h4-7H,3H2,1-2H3
InChIKeyPFJJUJSYGFACQD-UHFFFAOYSA-N
XLogP0.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Oxobutan-2-yl)-3,4-dihydropyrimidin-4-one
CID 57907412
1-(2-Oxopropyl)pyrimidin-4-one
CID 57907429
3-(2-Oxopropyl)-3,4-dihydropyrimidin-4-one
CID 57907589
(2S)-2-(6-oxopyrimidin-1-yl)butanamide
CID 141040928
2-Methyl-3-(2-oxobutyl)pyrimidin-4-one
CID 141342442
6-Methyl-3-(2-oxobutyl)pyrimidin-4-one
CID 62039339
6-Methyl-3-(2-oxopentyl)pyrimidin-4-one
CID 62044244
3-(2-Oxopentyl)pyrimidin-4-one
CID 63769384
3-(4-Oxopentyl)pyrimidin-4-one
CID 63769386
3-(2-Oxobutyl)pyrimidin-4-one
CID 63769393
3-[2-Oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
CID 63769546
3-(5-Oxohexyl)pyrimidin-4-one
CID 63769554

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopentan-2-yl)pyrimidin-4-one?
The IUPAC name of 3-(3-oxopentan-2-yl)pyrimidin-4-one (CID 64868669) is 3-(3-oxopentan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-oxopentan-2-yl)pyrimidin-4-one?
The canonical SMILES for 3-(3-oxopentan-2-yl)pyrimidin-4-one is CCC(=O)C(C)n1cnccc1=O.
What is the InChIKey of 3-(3-oxopentan-2-yl)pyrimidin-4-one?
The InChIKey is PFJJUJSYGFACQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-8(12)7(2)11-6-10-5-4-9(11)13/h4-7H,3H2,1-2H3.
What are the key properties of 3-(3-oxopentan-2-yl)pyrimidin-4-one?
3-(3-oxopentan-2-yl)pyrimidin-4-one has a molecular weight of 180.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopentan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 64868669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).