2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid

C9H10N2O4S — CID 66285605

IUPAC2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCOC(=O)c1nc(C)cc(SCC(=O)O)n1
InChIInChI=1S/C9H10N2O4S/c1-5-3-6(16-4-7(12)13)11-8(10-5)9(14)15-2/h3H,4H2,1-2H3,(H,12,13)
InChIKeyKRILJQZUGLQQKO-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.75
Rot. Bonds4

About 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid

2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 66285605) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID66285605
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid
SMILESCOC(=O)c1nc(C)cc(SCC(=O)O)n1
InChIInChI=1S/C9H10N2O4S/c1-5-3-6(16-4-7(12)13)11-8(10-5)9(14)15-2/h3H,4H2,1-2H3,(H,12,13)
InChIKeyKRILJQZUGLQQKO-UHFFFAOYSA-N
XLogP0.75
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid (CID 66285605) is 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid is COC(=O)c1nc(C)cc(SCC(=O)O)n1.
What is the InChIKey of 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is KRILJQZUGLQQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-5-3-6(16-4-7(12)13)11-8(10-5)9(14)15-2/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid?
2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 242.26 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 66285605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).