1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one

C12H18N2O2 — CID 62018242

IUPAC1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)C(C)(C)C)c(=O)n1
InChIInChI=1S/C12H18N2O2/c1-8-6-9(2)14(11(16)13-8)7-10(15)12(3,4)5/h6H,7H2,1-5H3
InChIKeyLLTJQRJPESPPEW-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.48
Rot. Bonds2

About 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one

1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one (PubChem CID 62018242) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one
PubChem CID62018242
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)C(C)(C)C)c(=O)n1
InChIInChI=1S/C12H18N2O2/c1-8-6-9(2)14(11(16)13-8)7-10(15)12(3,4)5/h6H,7H2,1-5H3
InChIKeyLLTJQRJPESPPEW-UHFFFAOYSA-N
XLogP1.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-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 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one (CID 62018242) is 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)C(C)(C)C)c(=O)n1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one?
The InChIKey is LLTJQRJPESPPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-6-9(2)14(11(16)13-8)7-10(15)12(3,4)5/h6H,7H2,1-5H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one?
1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one has a molecular weight of 222.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 62018242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).