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

C12H8Cl2N2O2S — CID 16772454

IUPAC5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccc(Cl)cc2)ncc1Cl
InChIInChI=1S/C12H8Cl2N2O2S/c13-8-3-1-7(2-4-8)6-19-12-15-5-9(14)10(16-12)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyVJNRPNVIOWGIMJ-UHFFFAOYSA-N
MW315.18 g/mol
LogP3.77
Rot. Bonds4

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

5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid (PubChem CID 16772454) has the molecular formula C12H8Cl2N2O2S and a molecular weight of 315.18 g/mol. Its IUPAC name is 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
PubChem CID16772454
Molecular FormulaC12H8Cl2N2O2S
Molecular Weight315.18 g/mol
Exact Mass313.97
IUPAC Name5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccc(Cl)cc2)ncc1Cl
InChIInChI=1S/C12H8Cl2N2O2S/c13-8-3-1-7(2-4-8)6-19-12-15-5-9(14)10(16-12)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyVJNRPNVIOWGIMJ-UHFFFAOYSA-N
XLogP3.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
CID 16772623
5-chloro-2-prop-2-enylsulfanylpyrimidine-4-carboxylic acid
CID 83777150
3-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 114791988
2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carbaldehyde
CID 114792329
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
CID 114791975
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
CID 16773754
2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
CID 51065449
4-[(4-chlorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777869
3-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107063827
5-chloro-N-[3-(4-chloroanilino)-3-oxopropyl]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 51065638

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid (CID 16772454) is 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid is O=C(O)c1nc(SCc2ccc(Cl)cc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
The InChIKey is VJNRPNVIOWGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2S/c13-8-3-1-7(2-4-8)6-19-12-15-5-9(14)10(16-12)11(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid?
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 16772454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).