(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate

C17H16F2N2O2S — CID 23020229

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
SMILESCC(CCOC(=O)c1cnc(Sc2ccccc2)nc1C)=C(F)F
InChIInChI=1S/C17H16F2N2O2S/c1-11(15(18)19)8-9-23-16(22)14-10-20-17(21-12(14)2)24-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyMEJZKFDTGKTICK-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.65
Rot. Bonds6

About (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate (PubChem CID 23020229) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
PubChem CID23020229
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
SMILESCC(CCOC(=O)c1cnc(Sc2ccccc2)nc1C)=C(F)F
InChIInChI=1S/C17H16F2N2O2S/c1-11(15(18)19)8-9-23-16(22)14-10-20-17(21-12(14)2)24-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyMEJZKFDTGKTICK-UHFFFAOYSA-N
XLogP4.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate (CID 23020229) is (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate is CC(CCOC(=O)c1cnc(Sc2ccccc2)nc1C)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
The InChIKey is MEJZKFDTGKTICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c1-11(15(18)19)8-9-23-16(22)14-10-20-17(21-12(14)2)24-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 4-methyl-2-phenylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 23020229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).