1-pentan-2-ylpyrimidin-2-one

C9H14N2O — CID 123631104

IUPAC1-pentan-2-ylpyrimidin-2-one
SMILESCCCC(C)n1cccnc1=O
InChIInChI=1S/C9H14N2O/c1-3-5-8(2)11-7-4-6-10-9(11)12/h4,6-8H,3,5H2,1-2H3
InChIKeyQQIOYQALJUYSCS-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds3

About 1-pentan-2-ylpyrimidin-2-one

1-pentan-2-ylpyrimidin-2-one (PubChem CID 123631104) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-pentan-2-ylpyrimidin-2-one.

Molecular Properties

Compound Name1-pentan-2-ylpyrimidin-2-one
PubChem CID123631104
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-pentan-2-ylpyrimidin-2-one
SMILESCCCC(C)n1cccnc1=O
InChIInChI=1S/C9H14N2O/c1-3-5-8(2)11-7-4-6-10-9(11)12/h4,6-8H,3,5H2,1-2H3
InChIKeyQQIOYQALJUYSCS-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-ylpyrimidin-2-one?
The IUPAC name of 1-pentan-2-ylpyrimidin-2-one (CID 123631104) is 1-pentan-2-ylpyrimidin-2-one.
What is the SMILES notation for 1-pentan-2-ylpyrimidin-2-one?
The canonical SMILES for 1-pentan-2-ylpyrimidin-2-one is CCCC(C)n1cccnc1=O.
What is the InChIKey of 1-pentan-2-ylpyrimidin-2-one?
The InChIKey is QQIOYQALJUYSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-5-8(2)11-7-4-6-10-9(11)12/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 1-pentan-2-ylpyrimidin-2-one?
1-pentan-2-ylpyrimidin-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-ylpyrimidin-2-one is sourced from PubChem (CID 123631104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).