3-methyl-5-(2-methylpropyl)pyrimidin-4-one

C9H14N2O — CID 166057368

IUPAC3-methyl-5-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cc1cncn(C)c1=O
InChIInChI=1S/C9H14N2O/c1-7(2)4-8-5-10-6-11(3)9(8)12/h5-7H,4H2,1-3H3
InChIKeyGAECLWOMCOGXNV-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.98
Rot. Bonds2

About 3-methyl-5-(2-methylpropyl)pyrimidin-4-one

3-methyl-5-(2-methylpropyl)pyrimidin-4-one (PubChem CID 166057368) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropyl)pyrimidin-4-one
PubChem CID166057368
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-methyl-5-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cc1cncn(C)c1=O
InChIInChI=1S/C9H14N2O/c1-7(2)4-8-5-10-6-11(3)9(8)12/h5-7H,4H2,1-3H3
InChIKeyGAECLWOMCOGXNV-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 3-methyl-5-(2-methylpropyl)pyrimidin-4-one (CID 166057368) is 3-methyl-5-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-(2-methylpropyl)pyrimidin-4-one is CC(C)Cc1cncn(C)c1=O.
What is the InChIKey of 3-methyl-5-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is GAECLWOMCOGXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)4-8-5-10-6-11(3)9(8)12/h5-7H,4H2,1-3H3.
What are the key properties of 3-methyl-5-(2-methylpropyl)pyrimidin-4-one?
3-methyl-5-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 166.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 166057368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).