2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid

C15H12F2N2O2S — CID 21478898

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(SCCC=C(F)F)nc1-c1ccccc1
InChIInChI=1S/C15H12F2N2O2S/c16-12(17)7-4-8-22-15-18-9-11(14(20)21)13(19-15)10-5-2-1-3-6-10/h1-3,5-7,9H,4,8H2,(H,20,21)
InChIKeyDOHZUPSKZHVKAV-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.10
Rot. Bonds6

About 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid

2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid (PubChem CID 21478898) has the molecular formula C15H12F2N2O2S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid
PubChem CID21478898
Molecular FormulaC15H12F2N2O2S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(SCCC=C(F)F)nc1-c1ccccc1
InChIInChI=1S/C15H12F2N2O2S/c16-12(17)7-4-8-22-15-18-9-11(14(20)21)13(19-15)10-5-2-1-3-6-10/h1-3,5-7,9H,4,8H2,(H,20,21)
InChIKeyDOHZUPSKZHVKAV-UHFFFAOYSA-N
XLogP4.10
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.10
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 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid (CID 21478898) is 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(SCCC=C(F)F)nc1-c1ccccc1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid?
The InChIKey is DOHZUPSKZHVKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O2S/c16-12(17)7-4-8-22-15-18-9-11(14(20)21)13(19-15)10-5-2-1-3-6-10/h1-3,5-7,9H,4,8H2,(H,20,21).
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid?
2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid has a molecular weight of 322.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 21478898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).