3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one

C10H14N2O2 — CID 63769561

IUPAC3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one
SMILESCC(C)(C)C(=O)Cn1cnccc1=O
InChIInChI=1S/C10H14N2O2/c1-10(2,3)8(13)6-12-7-11-5-4-9(12)14/h4-5,7H,6H2,1-3H3
InChIKeyXSSSPDLUTKIUPT-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.86
Rot. Bonds2

About 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one

3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one (PubChem CID 63769561) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one
PubChem CID63769561
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one
SMILESCC(C)(C)C(=O)Cn1cnccc1=O
InChIInChI=1S/C10H14N2O2/c1-10(2,3)8(13)6-12-7-11-5-4-9(12)14/h4-5,7H,6H2,1-3H3
InChIKeyXSSSPDLUTKIUPT-UHFFFAOYSA-N
XLogP0.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one (CID 63769561) is 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one is CC(C)(C)C(=O)Cn1cnccc1=O.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one?
The InChIKey is XSSSPDLUTKIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(2,3)8(13)6-12-7-11-5-4-9(12)14/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one?
3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one has a molecular weight of 194.23 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 63769561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).