3-(3-methylbutyl)pyrimidin-4-one

C9H14N2O — CID 115679439

IUPAC3-(3-methylbutyl)pyrimidin-4-one
SMILESCC(C)CCn1cnccc1=O
InChIInChI=1S/C9H14N2O/c1-8(2)4-6-11-7-10-5-3-9(11)12/h3,5,7-8H,4,6H2,1-2H3
InChIKeyJCKQFAKLVUUYLO-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds3

About 3-(3-methylbutyl)pyrimidin-4-one

3-(3-methylbutyl)pyrimidin-4-one (PubChem CID 115679439) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)pyrimidin-4-one
PubChem CID115679439
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-(3-methylbutyl)pyrimidin-4-one
SMILESCC(C)CCn1cnccc1=O
InChIInChI=1S/C9H14N2O/c1-8(2)4-6-11-7-10-5-3-9(11)12/h3,5,7-8H,4,6H2,1-2H3
InChIKeyJCKQFAKLVUUYLO-UHFFFAOYSA-N
XLogP1.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 3-(3-methylbutyl)pyrimidin-4-one (CID 115679439) is 3-(3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)pyrimidin-4-one is CC(C)CCn1cnccc1=O.
What is the InChIKey of 3-(3-methylbutyl)pyrimidin-4-one?
The InChIKey is JCKQFAKLVUUYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(2)4-6-11-7-10-5-3-9(11)12/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)pyrimidin-4-one?
3-(3-methylbutyl)pyrimidin-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 115679439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).