2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid

C20H17FN2O2S — CID 16774466

IUPAC2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C20H17FN2O2S/c1-13-17(20(24)25)19(26-12-11-14-5-3-2-4-6-14)23-18(22-13)15-7-9-16(21)10-8-15/h2-10H,11-12H2,1H3,(H,24,25)
InChIKeyKYHFFQPRGAMULK-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.62
Rot. Bonds6

About 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid

2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 16774466) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID16774466
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C20H17FN2O2S/c1-13-17(20(24)25)19(26-12-11-14-5-3-2-4-6-14)23-18(22-13)15-7-9-16(21)10-8-15/h2-10H,11-12H2,1H3,(H,24,25)
InChIKeyKYHFFQPRGAMULK-UHFFFAOYSA-N
XLogP4.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid (CID 16774466) is 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(F)cc2)nc(SCCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is KYHFFQPRGAMULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-13-17(20(24)25)19(26-12-11-14-5-3-2-4-6-14)23-18(22-13)15-7-9-16(21)10-8-15/h2-10H,11-12H2,1H3,(H,24,25).
What are the key properties of 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid?
2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16774466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).