2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid

C13H11ClN2O2S — CID 3814647

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(SCc2ccc(Cl)cc2)ncc1C(=O)O
InChIInChI=1S/C13H11ClN2O2S/c1-8-11(12(17)18)6-15-13(16-8)19-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyLIFUTKWPRTXTIE-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.43
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid

2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 3814647) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID3814647
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(SCc2ccc(Cl)cc2)ncc1C(=O)O
InChIInChI=1S/C13H11ClN2O2S/c1-8-11(12(17)18)6-15-13(16-8)19-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyLIFUTKWPRTXTIE-UHFFFAOYSA-N
XLogP3.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid (CID 3814647) is 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(SCc2ccc(Cl)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is LIFUTKWPRTXTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-8-11(12(17)18)6-15-13(16-8)19-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid?
2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 294.76 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 3814647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).