6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H14N4O3S — CID 61493213

IUPAC6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCn2ccnc2C)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-6-5-16-4-3-13-8(16)2/h3-4H,5-6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyPIGALTPDRISTDB-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.07
Rot. Bonds5

About 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid

6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 61493213) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID61493213
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCn2ccnc2C)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-6-5-16-4-3-13-8(16)2/h3-4H,5-6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyPIGALTPDRISTDB-UHFFFAOYSA-N
XLogP1.07
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 61493213) is 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCn2ccnc2C)c1C(=O)O.
What is the InChIKey of 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PIGALTPDRISTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-6-5-16-4-3-13-8(16)2/h3-4H,5-6H2,1-2H3,(H,17,18)(H,14,15,19).
What are the key properties of 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 61493213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).