3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one

C9H14N2O3S — CID 86000996

IUPAC3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one
SMILESCSc1cc(=O)n(CC(O)CO)c(C)n1
InChIInChI=1S/C9H14N2O3S/c1-6-10-8(15-2)3-9(14)11(6)4-7(13)5-12/h3,7,12-13H,4-5H2,1-2H3
InChIKeyNNEOFCWXZRNGGO-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.37
Rot. Bonds4

About 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one

3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one (PubChem CID 86000996) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one
PubChem CID86000996
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one
SMILESCSc1cc(=O)n(CC(O)CO)c(C)n1
InChIInChI=1S/C9H14N2O3S/c1-6-10-8(15-2)3-9(14)11(6)4-7(13)5-12/h3,7,12-13H,4-5H2,1-2H3
InChIKeyNNEOFCWXZRNGGO-UHFFFAOYSA-N
XLogP-0.37
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one (CID 86000996) is 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one is CSc1cc(=O)n(CC(O)CO)c(C)n1.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one?
The InChIKey is NNEOFCWXZRNGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6-10-8(15-2)3-9(14)11(6)4-7(13)5-12/h3,7,12-13H,4-5H2,1-2H3.
What are the key properties of 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one?
3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one has a molecular weight of 230.29 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-2-methyl-6-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 86000996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).