3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one

C12H18N2O3 — CID 79374027

IUPAC3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)C(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-8-6-10(16)14(11(13-8)17-5)7-9(15)12(2,3)4/h6H,7H2,1-5H3
InChIKeyYJDHIXQXOQOOPI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.18
Rot. Bonds3

About 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one

3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79374027) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79374027
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)C(C)(C)C
InChIInChI=1S/C12H18N2O3/c1-8-6-10(16)14(11(13-8)17-5)7-9(15)12(2,3)4/h6H,7H2,1-5H3
InChIKeyYJDHIXQXOQOOPI-UHFFFAOYSA-N
XLogP1.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one (CID 79374027) is 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CC(=O)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is YJDHIXQXOQOOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-6-10(16)14(11(13-8)17-5)7-9(15)12(2,3)4/h6H,7H2,1-5H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one?
3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 238.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79374027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).