2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid

C12H10N2O2S2 — CID 826745

IUPAC2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(Sc2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C12H10N2O2S2/c1-17-12-13-7-9(10(14-12)11(15)16)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKeyBGIFQPLDWJDWRQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.05
Rot. Bonds4

About 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid

2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 826745) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid
PubChem CID826745
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Name2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(Sc2ccccc2)c(C(=O)O)n1
InChIInChI=1S/C12H10N2O2S2/c1-17-12-13-7-9(10(14-12)11(15)16)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKeyBGIFQPLDWJDWRQ-UHFFFAOYSA-N
XLogP3.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Pyrimidinecarboxylic acid, 5-((4-methylphenyl)thio)-2-(methylthio)-
CID 213290
4-Pyrimidinecarboxylic acid, 5-((4-chlorophenyl)thio)-2-(methylthio)-
CID 213228
4-Pyrimidinecarboxylic acid, 5-((4-methoxyphenyl)thio)-2-(methylthio)-
CID 213229
4-Pyrimidinecarboxylic acid, 5-((4-bromophenyl)thio)-2-(methylthio)-
CID 3046186
2-Isopropyl-5-(phenylthio)pyrimidine-4-carboxylic acid
CID 62086517
5-Bromo-2-[(4-fluorobenzyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 16445555
5-Chloro-2-[(3-methylbenzyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 16777694
5-Bromo-2-[(4-methylbenzyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 35577988
5-Bromo-2-[(3-methylbenzyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 35577991
2-(Benzylsulfanyl)-5-bromopyrimidine-4-carboxylic acid
CID 35672183
5-Bromo-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 35672189
5-(3-Fluorophenyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 80065020

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid (CID 826745) is 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(Sc2ccccc2)c(C(=O)O)n1.
What is the InChIKey of 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is BGIFQPLDWJDWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c1-17-12-13-7-9(10(14-12)11(15)16)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16).
What are the key properties of 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid?
2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 278.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 826745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).