3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one

C9H14N2O3 — CID 82849285

IUPAC3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(O)CO)c(C)n1
InChIInChI=1S/C9H14N2O3/c1-6-3-9(14)11(7(2)10-6)4-8(13)5-12/h3,8,12-13H,4-5H2,1-2H3
InChIKeyZKMMDPVEMDLWAC-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.79
Rot. Bonds3

About 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one

3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 82849285) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one
PubChem CID82849285
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(O)CO)c(C)n1
InChIInChI=1S/C9H14N2O3/c1-6-3-9(14)11(7(2)10-6)4-8(13)5-12/h3,8,12-13H,4-5H2,1-2H3
InChIKeyZKMMDPVEMDLWAC-UHFFFAOYSA-N
XLogP-0.79
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one (CID 82849285) is 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CC(O)CO)c(C)n1.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is ZKMMDPVEMDLWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6-3-9(14)11(7(2)10-6)4-8(13)5-12/h3,8,12-13H,4-5H2,1-2H3.
What are the key properties of 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one?
3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 198.22 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 82849285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).