4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid

C12H9ClN2O2S — CID 170873658

IUPAC4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCSc1nc(-c2ccccc2)nc(Cl)c1C(=O)O
InChIInChI=1S/C12H9ClN2O2S/c1-18-11-8(12(16)17)9(13)14-10(15-11)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17)
InChIKeyLGYVCKYXITVGCE-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.22
Rot. Bonds3

About 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid

4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 170873658) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid
PubChem CID170873658
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid
SMILESCSc1nc(-c2ccccc2)nc(Cl)c1C(=O)O
InChIInChI=1S/C12H9ClN2O2S/c1-18-11-8(12(16)17)9(13)14-10(15-11)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17)
InChIKeyLGYVCKYXITVGCE-UHFFFAOYSA-N
XLogP3.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid (CID 170873658) is 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid is CSc1nc(-c2ccccc2)nc(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is LGYVCKYXITVGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c1-18-11-8(12(16)17)9(13)14-10(15-11)7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17).
What are the key properties of 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid?
4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 280.74 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylsulfanyl-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 170873658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).