3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one

C10H16N2O2 — CID 78950752

IUPAC3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(C(C)C(C)O)c(C)n1
InChIInChI=1S/C10H16N2O2/c1-6-5-10(14)12(9(4)11-6)7(2)8(3)13/h5,7-8,13H,1-4H3
InChIKeyJKHHLFKKNYCODS-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.80
Rot. Bonds2

About 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one

3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one (PubChem CID 78950752) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one
PubChem CID78950752
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(C(C)C(C)O)c(C)n1
InChIInChI=1S/C10H16N2O2/c1-6-5-10(14)12(9(4)11-6)7(2)8(3)13/h5,7-8,13H,1-4H3
InChIKeyJKHHLFKKNYCODS-UHFFFAOYSA-N
XLogP0.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one (CID 78950752) is 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(C(C)C(C)O)c(C)n1.
What is the InChIKey of 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is JKHHLFKKNYCODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-6-5-10(14)12(9(4)11-6)7(2)8(3)13/h5,7-8,13H,1-4H3.
What are the key properties of 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one?
3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 196.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-yl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 78950752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).