4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid

C19H20ClFN2O2S — CID 16772457

IUPAC4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CCCCC2)nc(SCc2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C19H20ClFN2O2S/c1-11-16(19(24)25)18(23-17(22-11)12-5-3-2-4-6-12)26-10-13-7-8-14(21)9-15(13)20/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeyAMQVIFPSOTZZEW-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.62
Rot. Bonds5

About 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid

4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 16772457) has the molecular formula C19H20ClFN2O2S and a molecular weight of 394.90 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID16772457
Molecular FormulaC19H20ClFN2O2S
Molecular Weight394.90 g/mol
Exact Mass394.09
IUPAC Name4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(C2CCCCC2)nc(SCc2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C19H20ClFN2O2S/c1-11-16(19(24)25)18(23-17(22-11)12-5-3-2-4-6-12)26-10-13-7-8-14(21)9-15(13)20/h7-9,12H,2-6,10H2,1H3,(H,24,25)
InChIKeyAMQVIFPSOTZZEW-UHFFFAOYSA-N
XLogP5.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid (CID 16772457) is 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid is Cc1nc(C2CCCCC2)nc(SCc2ccc(F)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is AMQVIFPSOTZZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S/c1-11-16(19(24)25)18(23-17(22-11)12-5-3-2-4-6-12)26-10-13-7-8-14(21)9-15(13)20/h7-9,12H,2-6,10H2,1H3,(H,24,25).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid?
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 394.90 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-2-cyclohexyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16772457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).