2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid

C15H15FN2O2S — CID 16771350

IUPAC2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cccc(F)c2)n1
InChIInChI=1S/C15H15FN2O2S/c1-3-12-17-9(2)13(15(19)20)14(18-12)21-8-10-5-4-6-11(16)7-10/h4-7H,3,8H2,1-2H3,(H,19,20)
InChIKeySLPLNEAHTFSWBU-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.48
Rot. Bonds5

About 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid

2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid (PubChem CID 16771350) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid
PubChem CID16771350
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cccc(F)c2)n1
InChIInChI=1S/C15H15FN2O2S/c1-3-12-17-9(2)13(15(19)20)14(18-12)21-8-10-5-4-6-11(16)7-10/h4-7H,3,8H2,1-2H3,(H,19,20)
InChIKeySLPLNEAHTFSWBU-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid (CID 16771350) is 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCc2cccc(F)c2)n1.
What is the InChIKey of 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is SLPLNEAHTFSWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-3-12-17-9(2)13(15(19)20)14(18-12)21-8-10-5-4-6-11(16)7-10/h4-7H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid?
2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3-fluorophenyl)methylsulfanyl]-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16771350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).