3-(3-oxobutyl)pyrimidin-4-one

C8H10N2O2 — CID 63769722

IUPAC3-(3-oxobutyl)pyrimidin-4-one
SMILESCC(=O)CCn1cnccc1=O
InChIInChI=1S/C8H10N2O2/c1-7(11)3-5-10-6-9-4-2-8(10)12/h2,4,6H,3,5H2,1H3
InChIKeyBSEAGSXSXNIGBA-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.22
Rot. Bonds3

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

3-(3-oxobutyl)pyrimidin-4-one (PubChem CID 63769722) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(3-oxobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-oxobutyl)pyrimidin-4-one
PubChem CID63769722
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-(3-oxobutyl)pyrimidin-4-one
SMILESCC(=O)CCn1cnccc1=O
InChIInChI=1S/C8H10N2O2/c1-7(11)3-5-10-6-9-4-2-8(10)12/h2,4,6H,3,5H2,1H3
InChIKeyBSEAGSXSXNIGBA-UHFFFAOYSA-N
XLogP0.22
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)pyrimidin-4-one?
The IUPAC name of 3-(3-oxobutyl)pyrimidin-4-one (CID 63769722) is 3-(3-oxobutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-oxobutyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-oxobutyl)pyrimidin-4-one is CC(=O)CCn1cnccc1=O.
What is the InChIKey of 3-(3-oxobutyl)pyrimidin-4-one?
The InChIKey is BSEAGSXSXNIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-7(11)3-5-10-6-9-4-2-8(10)12/h2,4,6H,3,5H2,1H3.
What are the key properties of 3-(3-oxobutyl)pyrimidin-4-one?
3-(3-oxobutyl)pyrimidin-4-one has a molecular weight of 166.18 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)pyrimidin-4-one is sourced from PubChem (CID 63769722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).