2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid

C17H19FN2O2S — CID 16770918

IUPAC2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C17H19FN2O2S/c1-10(2)8-9-23-16-14(17(21)22)11(3)19-15(20-16)12-4-6-13(18)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,21,22)
InChIKeyUBPOGZUWROGFCF-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.43
Rot. Bonds6

About 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid

2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid (PubChem CID 16770918) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
PubChem CID16770918
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(F)cc2)nc(SCCC(C)C)c1C(=O)O
InChIInChI=1S/C17H19FN2O2S/c1-10(2)8-9-23-16-14(17(21)22)11(3)19-15(20-16)12-4-6-13(18)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,21,22)
InChIKeyUBPOGZUWROGFCF-UHFFFAOYSA-N
XLogP4.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.43
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-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid (CID 16770918) is 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(F)cc2)nc(SCCC(C)C)c1C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
The InChIKey is UBPOGZUWROGFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-10(2)8-9-23-16-14(17(21)22)11(3)19-15(20-16)12-4-6-13(18)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid?
2-(4-fluorophenyl)-4-methyl-6-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 4.43, 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-(3-methylbutylsulfanyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16770918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).