6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid

C9H12N2O3S — CID 65131337

IUPAC6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)SCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5(2)15-4-7-10-3-6(9(13)14)8(12)11-7/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyIXJIQSKMNQCXCV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.11
Rot. Bonds4

About 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid

6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 65131337) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID65131337
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid
SMILESCC(C)SCc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-5(2)15-4-7-10-3-6(9(13)14)8(12)11-7/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyIXJIQSKMNQCXCV-UHFFFAOYSA-N
XLogP1.11
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid (CID 65131337) is 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid is CC(C)SCc1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IXJIQSKMNQCXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(2)15-4-7-10-3-6(9(13)14)8(12)11-7/h3,5H,4H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid?
6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 65131337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).