3-(4-hydroxybutyl)pyrimidin-4-one

C8H12N2O2 — CID 63770068

IUPAC3-(4-hydroxybutyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCCO
InChIInChI=1S/C8H12N2O2/c11-6-2-1-5-10-7-9-4-3-8(10)12/h3-4,7,11H,1-2,5-6H2
InChIKeyQHTQXUCEGYIEGM-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.02
Rot. Bonds4

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

3-(4-hydroxybutyl)pyrimidin-4-one (PubChem CID 63770068) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-hydroxybutyl)pyrimidin-4-one
PubChem CID63770068
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(4-hydroxybutyl)pyrimidin-4-one
SMILESO=c1ccncn1CCCCO
InChIInChI=1S/C8H12N2O2/c11-6-2-1-5-10-7-9-4-3-8(10)12/h3-4,7,11H,1-2,5-6H2
InChIKeyQHTQXUCEGYIEGM-UHFFFAOYSA-N
XLogP0.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)pyrimidin-4-one?
The IUPAC name of 3-(4-hydroxybutyl)pyrimidin-4-one (CID 63770068) is 3-(4-hydroxybutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(4-hydroxybutyl)pyrimidin-4-one?
The canonical SMILES for 3-(4-hydroxybutyl)pyrimidin-4-one is O=c1ccncn1CCCCO.
What is the InChIKey of 3-(4-hydroxybutyl)pyrimidin-4-one?
The InChIKey is QHTQXUCEGYIEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c11-6-2-1-5-10-7-9-4-3-8(10)12/h3-4,7,11H,1-2,5-6H2.
What are the key properties of 3-(4-hydroxybutyl)pyrimidin-4-one?
3-(4-hydroxybutyl)pyrimidin-4-one has a molecular weight of 168.20 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)pyrimidin-4-one is sourced from PubChem (CID 63770068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).