4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid

C16H17FN2O2S — CID 16773080

IUPAC4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(-c2ccc(F)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C16H17FN2O2S/c1-3-4-9-22-15-13(16(20)21)10(2)18-14(19-15)11-5-7-12(17)8-6-11/h5-8H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyZCFOYPFWIIYZMV-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.18
Rot. Bonds6

About 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid

4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid (PubChem CID 16773080) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
PubChem CID16773080
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(-c2ccc(F)cc2)nc(C)c1C(=O)O
InChIInChI=1S/C16H17FN2O2S/c1-3-4-9-22-15-13(16(20)21)10(2)18-14(19-15)11-5-7-12(17)8-6-11/h5-8H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyZCFOYPFWIIYZMV-UHFFFAOYSA-N
XLogP4.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid (CID 16773080) is 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid is CCCCSc1nc(-c2ccc(F)cc2)nc(C)c1C(=O)O.
What is the InChIKey of 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is ZCFOYPFWIIYZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-3-4-9-22-15-13(16(20)21)10(2)18-14(19-15)11-5-7-12(17)8-6-11/h5-8H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid?
4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16773080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).