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

C12H10N2O2S2 — CID 100594215

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

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

2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 100594215) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
PubChem CID100594215
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Name2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(Sc2ccccc2)n1
InChIInChI=1S/C12H10N2O2S2/c1-17-12-13-7-9(11(15)16)10(14-12)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKeyBVLLMLGXCXKHOV-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

Analyze 2-methylsulfanyl-4-phenylsulfanylpyrimidine-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

Related Compounds

4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
6-chloro-2-phenylsulfanylpyridine-3-carboxylic acid
CID 63379834
2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid
CID 53213011
1-(4-fluorophenyl)sulfanylisoquinoline-4-carboxylic acid
CID 106767741
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylsulfanylpyrimidine-5-carboxylic acid
CID 22665575
2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 12784085
4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272
4-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 28906448
3-phenylsulfanylpyrazine-2-carboxylic acid
CID 12556842

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid (CID 100594215) is 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(Sc2ccccc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is BVLLMLGXCXKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c1-17-12-13-7-9(11(15)16)10(14-12)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16).
What are the key properties of 2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid?
2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-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-4-phenylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 100594215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).