6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid

C12H15N3O4S — CID 43350689

IUPAC6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)N2CCCC2)c1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-7-9(11(17)18)10(14-12(19)13-7)20-6-8(16)15-4-2-3-5-15/h2-6H2,1H3,(H,17,18)(H,13,14,19)
InChIKeyNBUMFNUOPPSLJV-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.49
Rot. Bonds4

About 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350689) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43350689
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)N2CCCC2)c1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-7-9(11(17)18)10(14-12(19)13-7)20-6-8(16)15-4-2-3-5-15/h2-6H2,1H3,(H,17,18)(H,13,14,19)
InChIKeyNBUMFNUOPPSLJV-UHFFFAOYSA-N
XLogP0.49
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43350689) is 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(=O)N2CCCC2)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NBUMFNUOPPSLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7-9(11(17)18)10(14-12(19)13-7)20-6-8(16)15-4-2-3-5-15/h2-6H2,1H3,(H,17,18)(H,13,14,19).
What are the key properties of 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).