1-(3-methylbutan-2-yl)pyrimidin-2-one

C9H14N2O — CID 58125111

IUPAC1-(3-methylbutan-2-yl)pyrimidin-2-one
SMILESCC(C)C(C)n1cccnc1=O
InChIInChI=1S/C9H14N2O/c1-7(2)8(3)11-6-4-5-10-9(11)12/h4-8H,1-3H3
InChIKeyJEPCPKQZRAMHBD-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.46
Rot. Bonds2

About 1-(3-methylbutan-2-yl)pyrimidin-2-one

1-(3-methylbutan-2-yl)pyrimidin-2-one (PubChem CID 58125111) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)pyrimidin-2-one
PubChem CID58125111
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3-methylbutan-2-yl)pyrimidin-2-one
SMILESCC(C)C(C)n1cccnc1=O
InChIInChI=1S/C9H14N2O/c1-7(2)8(3)11-6-4-5-10-9(11)12/h4-8H,1-3H3
InChIKeyJEPCPKQZRAMHBD-UHFFFAOYSA-N
XLogP1.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)pyrimidin-2-one?
The IUPAC name of 1-(3-methylbutan-2-yl)pyrimidin-2-one (CID 58125111) is 1-(3-methylbutan-2-yl)pyrimidin-2-one.
What is the SMILES notation for 1-(3-methylbutan-2-yl)pyrimidin-2-one?
The canonical SMILES for 1-(3-methylbutan-2-yl)pyrimidin-2-one is CC(C)C(C)n1cccnc1=O.
What is the InChIKey of 1-(3-methylbutan-2-yl)pyrimidin-2-one?
The InChIKey is JEPCPKQZRAMHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)8(3)11-6-4-5-10-9(11)12/h4-8H,1-3H3.
What are the key properties of 1-(3-methylbutan-2-yl)pyrimidin-2-one?
1-(3-methylbutan-2-yl)pyrimidin-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)pyrimidin-2-one is sourced from PubChem (CID 58125111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).