4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid

C19H15FN2O2S — CID 16770810

IUPAC4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCc2ccccc2)c1C(=O)O
InChIInChI=1S/C19H15FN2O2S/c1-12-16(19(23)24)18(25-11-13-5-3-2-4-6-13)22-17(21-12)14-7-9-15(20)10-8-14/h2-10H,11H2,1H3,(H,23,24)
InChIKeyLNIDOXPUBVKBRR-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.58
Rot. Bonds5

About 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid

4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid (PubChem CID 16770810) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
PubChem CID16770810
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCc2ccccc2)c1C(=O)O
InChIInChI=1S/C19H15FN2O2S/c1-12-16(19(23)24)18(25-11-13-5-3-2-4-6-13)22-17(21-12)14-7-9-15(20)10-8-14/h2-10H,11H2,1H3,(H,23,24)
InChIKeyLNIDOXPUBVKBRR-UHFFFAOYSA-N
XLogP4.58
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Anilino-6-(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854264
4-[(4-Fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid
CID 168300925
1-[4-Benzylsulfanyl-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 2745797
4-[(4-Fluorophenyl)methylsulfanyl]-6-[(4-methylphenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 11583160
4,6-Bis[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 11705082
4-(4-Fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylic acid
CID 21624841
Methyl 2-benzylsulfanyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 57626042
4,6-Dimethyl-2-(3-trifluoromethyl-phenyl)-pyrimidine-5-carboxylic acid
CID 62744716
4-(4-Fluorophenyl)-2-methylsulfanyl-6-propan-2-ylpyrimidine-5-carboxylic acid
CID 68042543
4-Ethyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 69279305
4-(4-Fluorophenyl)-6-methyl-2-phenylpyrimidine-5-carboxylic acid
CID 70375413
4-Benzylsulfanyl-6-[(4-fluorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 140108464

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid (CID 16770810) is 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(F)cc2)nc(SCc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is LNIDOXPUBVKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-12-16(19(23)24)18(25-11-13-5-3-2-4-6-13)22-17(21-12)14-7-9-15(20)10-8-14/h2-10H,11H2,1H3,(H,23,24).
What are the key properties of 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16770810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).