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

C8H12N2O2 — CID 63770278

IUPAC3-(3-hydroxybutyl)pyrimidin-4-one
SMILESCC(O)CCn1cnccc1=O
InChIInChI=1S/C8H12N2O2/c1-7(11)3-5-10-6-9-4-2-8(10)12/h2,4,6-7,11H,3,5H2,1H3
InChIKeyXTOKVJZQUARSIF-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.01
Rot. Bonds3

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

3-(3-hydroxybutyl)pyrimidin-4-one (PubChem CID 63770278) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(3-hydroxybutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-hydroxybutyl)pyrimidin-4-one
PubChem CID63770278
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(3-hydroxybutyl)pyrimidin-4-one
SMILESCC(O)CCn1cnccc1=O
InChIInChI=1S/C8H12N2O2/c1-7(11)3-5-10-6-9-4-2-8(10)12/h2,4,6-7,11H,3,5H2,1H3
InChIKeyXTOKVJZQUARSIF-UHFFFAOYSA-N
XLogP0.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutyl)pyrimidin-4-one?
The IUPAC name of 3-(3-hydroxybutyl)pyrimidin-4-one (CID 63770278) is 3-(3-hydroxybutyl)pyrimidin-4-one.
What is the SMILES notation for 3-(3-hydroxybutyl)pyrimidin-4-one?
The canonical SMILES for 3-(3-hydroxybutyl)pyrimidin-4-one is CC(O)CCn1cnccc1=O.
What is the InChIKey of 3-(3-hydroxybutyl)pyrimidin-4-one?
The InChIKey is XTOKVJZQUARSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-7(11)3-5-10-6-9-4-2-8(10)12/h2,4,6-7,11H,3,5H2,1H3.
What are the key properties of 3-(3-hydroxybutyl)pyrimidin-4-one?
3-(3-hydroxybutyl)pyrimidin-4-one has a molecular weight of 168.20 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutyl)pyrimidin-4-one is sourced from PubChem (CID 63770278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).