6-methyl-3-(3-oxobutyl)pyrimidin-4-one

C9H12N2O2 — CID 62025603

IUPAC6-methyl-3-(3-oxobutyl)pyrimidin-4-one
SMILESCC(=O)CCn1cnc(C)cc1=O
InChIInChI=1S/C9H12N2O2/c1-7-5-9(13)11(6-10-7)4-3-8(2)12/h5-6H,3-4H2,1-2H3
InChIKeyPQFWIESRWJSPGI-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.53
Rot. Bonds3

About 6-methyl-3-(3-oxobutyl)pyrimidin-4-one

6-methyl-3-(3-oxobutyl)pyrimidin-4-one (PubChem CID 62025603) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 6-methyl-3-(3-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(3-oxobutyl)pyrimidin-4-one
PubChem CID62025603
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name6-methyl-3-(3-oxobutyl)pyrimidin-4-one
SMILESCC(=O)CCn1cnc(C)cc1=O
InChIInChI=1S/C9H12N2O2/c1-7-5-9(13)11(6-10-7)4-3-8(2)12/h5-6H,3-4H2,1-2H3
InChIKeyPQFWIESRWJSPGI-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(3-oxobutyl)pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(3-oxobutyl)pyrimidin-4-one (CID 62025603) is 6-methyl-3-(3-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(3-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(3-oxobutyl)pyrimidin-4-one is CC(=O)CCn1cnc(C)cc1=O.
What is the InChIKey of 6-methyl-3-(3-oxobutyl)pyrimidin-4-one?
The InChIKey is PQFWIESRWJSPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7-5-9(13)11(6-10-7)4-3-8(2)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 6-methyl-3-(3-oxobutyl)pyrimidin-4-one?
6-methyl-3-(3-oxobutyl)pyrimidin-4-one has a molecular weight of 180.21 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(3-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 62025603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).