3-butylpyrimidin-4-one

C8H12N2O — CID 115679478

IUPAC3-butylpyrimidin-4-one
SMILESCCCCn1cnccc1=O
InChIInChI=1S/C8H12N2O/c1-2-3-6-10-7-9-5-4-8(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyDELQHNPJLKORGW-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.04
Rot. Bonds3

About 3-butylpyrimidin-4-one

3-butylpyrimidin-4-one (PubChem CID 115679478) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-butylpyrimidin-4-one.

Molecular Properties

Compound Name3-butylpyrimidin-4-one
PubChem CID115679478
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-butylpyrimidin-4-one
SMILESCCCCn1cnccc1=O
InChIInChI=1S/C8H12N2O/c1-2-3-6-10-7-9-5-4-8(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyDELQHNPJLKORGW-UHFFFAOYSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butylpyrimidin-4-one?
The IUPAC name of 3-butylpyrimidin-4-one (CID 115679478) is 3-butylpyrimidin-4-one.
What is the SMILES notation for 3-butylpyrimidin-4-one?
The canonical SMILES for 3-butylpyrimidin-4-one is CCCCn1cnccc1=O.
What is the InChIKey of 3-butylpyrimidin-4-one?
The InChIKey is DELQHNPJLKORGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-2-3-6-10-7-9-5-4-8(10)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-butylpyrimidin-4-one?
3-butylpyrimidin-4-one has a molecular weight of 152.20 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylpyrimidin-4-one is sourced from PubChem (CID 115679478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).