6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid

C12H10N2O2S — CID 107555102

IUPAC6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Sc2ccccc2)n1
InChIInChI=1S/C12H10N2O2S/c1-8-7-10(11(15)16)14-12(13-8)17-9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)
InChIKeyGBZVAJDHYUNXSJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.63
Rot. Bonds3

About 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid

6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 107555102) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid
PubChem CID107555102
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Sc2ccccc2)n1
InChIInChI=1S/C12H10N2O2S/c1-8-7-10(11(15)16)14-12(13-8)17-9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)
InChIKeyGBZVAJDHYUNXSJ-UHFFFAOYSA-N
XLogP2.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid (CID 107555102) is 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Sc2ccccc2)n1.
What is the InChIKey of 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is GBZVAJDHYUNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-8-7-10(11(15)16)14-12(13-8)17-9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16).
What are the key properties of 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid?
6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).