2-methyl-3-(2-oxobutyl)pyrimidin-4-one

C9H12N2O2 — CID 141342442

IUPAC2-methyl-3-(2-oxobutyl)pyrimidin-4-one
SMILESCCC(=O)Cn1c(C)nccc1=O
InChIInChI=1S/C9H12N2O2/c1-3-8(12)6-11-7(2)10-5-4-9(11)13/h4-5H,3,6H2,1-2H3
InChIKeyZNQQUTMTTZZYNY-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.53
Rot. Bonds3

About 2-methyl-3-(2-oxobutyl)pyrimidin-4-one

2-methyl-3-(2-oxobutyl)pyrimidin-4-one (PubChem CID 141342442) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-methyl-3-(2-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-(2-oxobutyl)pyrimidin-4-one
PubChem CID141342442
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-methyl-3-(2-oxobutyl)pyrimidin-4-one
SMILESCCC(=O)Cn1c(C)nccc1=O
InChIInChI=1S/C9H12N2O2/c1-3-8(12)6-11-7(2)10-5-4-9(11)13/h4-5H,3,6H2,1-2H3
InChIKeyZNQQUTMTTZZYNY-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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Related Compounds

2,3-Dimethyl-4(3H)-pyrimidinone
CID 544933
3-Ethyl-2-methylpyrimidin-4-one
CID 295916
3-(3-Oxobutan-2-yl)-3,4-dihydropyrimidin-4-one
CID 57907412
3-(2-Oxopropyl)-3,4-dihydropyrimidin-4-one
CID 57907589
2-Ethyl-3-methylpyrimidin-4-one
CID 59416429
Ethane;2-ethyl-3-methylpyrimidin-4-one
CID 91580005
N-methyl-N-[2-(2-methyl-4-oxopyrimidin-1-yl)ethyl]acetamide
CID 130451917
2,3-Diethylpyrimidin-4-one
CID 142277537
2,3-Dimethylpyrimidin-4-one;ethane
CID 143386723
3-Methyl-2-propylpyrimidin-4-one
CID 154512447
2,3-Dimethylpyrimidin-4-one;ethane
CID 157243078
2-(2,2-Dimethylpropanoyl)-3-(2,2-dimethylpropyl)pyrimidin-4-one
CID 160134335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
The IUPAC name of 2-methyl-3-(2-oxobutyl)pyrimidin-4-one (CID 141342442) is 2-methyl-3-(2-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-(2-oxobutyl)pyrimidin-4-one is CCC(=O)Cn1c(C)nccc1=O.
What is the InChIKey of 2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
The InChIKey is ZNQQUTMTTZZYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-8(12)6-11-7(2)10-5-4-9(11)13/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-methyl-3-(2-oxobutyl)pyrimidin-4-one?
2-methyl-3-(2-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 2-methyl-3-(2-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 141342442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).