4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C14H13FN2O2S — CID 16770579

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cccc(F)c2)n1
InChIInChI=1S/C14H13FN2O2S/c1-8-12(14(18)19)13(17-9(2)16-8)20-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyJWTGHWKRDPYJGB-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.22
Rot. Bonds4

About 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 16770579) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID16770579
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2cccc(F)c2)n1
InChIInChI=1S/C14H13FN2O2S/c1-8-12(14(18)19)13(17-9(2)16-8)20-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyJWTGHWKRDPYJGB-UHFFFAOYSA-N
XLogP3.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 16770579) is 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2cccc(F)c2)n1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is JWTGHWKRDPYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-8-12(14(18)19)13(17-9(2)16-8)20-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16770579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).