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

C9H12N2O2 — CID 64868889

IUPAC1-(3-oxopentan-2-yl)pyrimidin-2-one
SMILESCCC(=O)C(C)n1cccnc1=O
InChIInChI=1S/C9H12N2O2/c1-3-8(12)7(2)11-6-4-5-10-9(11)13/h4-7H,3H2,1-2H3
InChIKeyIUAZDTSBEJGUEI-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.78
Rot. Bonds3

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

1-(3-oxopentan-2-yl)pyrimidin-2-one (PubChem CID 64868889) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(3-oxopentan-2-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-oxopentan-2-yl)pyrimidin-2-one
PubChem CID64868889
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-(3-oxopentan-2-yl)pyrimidin-2-one
SMILESCCC(=O)C(C)n1cccnc1=O
InChIInChI=1S/C9H12N2O2/c1-3-8(12)7(2)11-6-4-5-10-9(11)13/h4-7H,3H2,1-2H3
InChIKeyIUAZDTSBEJGUEI-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxopentan-2-yl)pyrimidin-2-one?
The IUPAC name of 1-(3-oxopentan-2-yl)pyrimidin-2-one (CID 64868889) is 1-(3-oxopentan-2-yl)pyrimidin-2-one.
What is the SMILES notation for 1-(3-oxopentan-2-yl)pyrimidin-2-one?
The canonical SMILES for 1-(3-oxopentan-2-yl)pyrimidin-2-one is CCC(=O)C(C)n1cccnc1=O.
What is the InChIKey of 1-(3-oxopentan-2-yl)pyrimidin-2-one?
The InChIKey is IUAZDTSBEJGUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-8(12)7(2)11-6-4-5-10-9(11)13/h4-7H,3H2,1-2H3.
What are the key properties of 1-(3-oxopentan-2-yl)pyrimidin-2-one?
1-(3-oxopentan-2-yl)pyrimidin-2-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 1-(3-oxopentan-2-yl)pyrimidin-2-one is sourced from PubChem (CID 64868889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).