4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C14H12ClFN2O2S — CID 114847699

IUPAC4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H12ClFN2O2S/c1-7-12(14(19)20)13(18-8(2)17-7)21-6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyHEALSPZMJDHDCL-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.88
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 114847699) has the molecular formula C14H12ClFN2O2S and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID114847699
Molecular FormulaC14H12ClFN2O2S
Molecular Weight326.78 g/mol
Exact Mass326.03
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H12ClFN2O2S/c1-7-12(14(19)20)13(18-8(2)17-7)21-6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyHEALSPZMJDHDCL-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169288
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777641
2,4-dimethyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 43514220
4-[(5-bromothiophen-3-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514125
2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 102615119
4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777869
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 134065458
2,4-dimethyl-6-(1,2-oxazol-4-ylmethylsulfanyl)pyrimidine-5-carboxylic acid
CID 60870178
5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 114849686
2,4-dimethyl-6-(2-methylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 16770418
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 43514150

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 114847699) is 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)cc2F)n1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is HEALSPZMJDHDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2S/c1-7-12(14(19)20)13(18-8(2)17-7)21-6-9-3-4-10(15)5-11(9)16/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 326.78 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 114847699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).