2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

C14H14F4N2S — CID 20692874

IUPAC2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/c2ccc(C(F)(F)F)cc2F)NC1
InChIInChI=1S/C14H14F4N2S/c1-21-11-7-19-13(20-8-11)5-3-9-2-4-10(6-12(9)15)14(16,17)18/h2-6,11H,7-8H2,1H3,(H,19,20)/b5-3+
InChIKeyMGQDVEMAOCIZQU-HWKANZROSA-N
MW318.34 g/mol
LogP3.59
Rot. Bonds3

About 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 20692874) has the molecular formula C14H14F4N2S and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
PubChem CID20692874
Molecular FormulaC14H14F4N2S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC Name2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/c2ccc(C(F)(F)F)cc2F)NC1
InChIInChI=1S/C14H14F4N2S/c1-21-11-7-19-13(20-8-11)5-3-9-2-4-10(6-12(9)15)14(16,17)18/h2-6,11H,7-8H2,1H3,(H,19,20)/b5-3+
InChIKeyMGQDVEMAOCIZQU-HWKANZROSA-N
XLogP3.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (CID 20692874) is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is CSC1CN=C(/C=C/c2ccc(C(F)(F)F)cc2F)NC1.
What is the InChIKey of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is MGQDVEMAOCIZQU-HWKANZROSA-N. The full InChI is InChI=1S/C14H14F4N2S/c1-21-11-7-19-13(20-8-11)5-3-9-2-4-10(6-12(9)15)14(16,17)18/h2-6,11H,7-8H2,1H3,(H,19,20)/b5-3+.
What are the key properties of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 318.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20692874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).