6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid

C12H12N2O3S2 — CID 63775090

IUPAC6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCc2cccs2)c1C(=O)O
InChIInChI=1S/C12H12N2O3S2/c1-7-9(11(15)16)10(14-12(17)13-7)19-6-4-8-3-2-5-18-8/h2-3,5H,4,6H2,1H3,(H,15,16)(H,13,14,17)
InChIKeySTNBAJVPRZSJDL-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.17
Rot. Bonds5

About 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (PubChem CID 63775090) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
PubChem CID63775090
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCc2cccs2)c1C(=O)O
InChIInChI=1S/C12H12N2O3S2/c1-7-9(11(15)16)10(14-12(17)13-7)19-6-4-8-3-2-5-18-8/h2-3,5H,4,6H2,1H3,(H,15,16)(H,13,14,17)
InChIKeySTNBAJVPRZSJDL-UHFFFAOYSA-N
XLogP2.17
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.17
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-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid (CID 63775090) is 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCc2cccs2)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
The InChIKey is STNBAJVPRZSJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-7-9(11(15)16)10(14-12(17)13-7)19-6-4-8-3-2-5-18-8/h2-3,5H,4,6H2,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.17, 5 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-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 63775090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).