2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine

C16H18F4N2OS — CID 123939078

IUPAC2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
SMILESCc1ccc(CC2=CNC(C(C)F)=NC2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H18F4N2OS/c1-10-3-4-12(6-14(10)24(23)9-16(18,19)20)5-13-7-21-15(11(2)17)22-8-13/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyFOAHTGNWGFXRJP-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.45
Rot. Bonds5

About 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine

2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine (PubChem CID 123939078) has the molecular formula C16H18F4N2OS and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
PubChem CID123939078
Molecular FormulaC16H18F4N2OS
Molecular Weight362.39 g/mol
Exact Mass362.11
IUPAC Name2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
SMILESCc1ccc(CC2=CNC(C(C)F)=NC2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H18F4N2OS/c1-10-3-4-12(6-14(10)24(23)9-16(18,19)20)5-13-7-21-15(11(2)17)22-8-13/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,21,22)
InChIKeyFOAHTGNWGFXRJP-UHFFFAOYSA-N
XLogP3.45
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The IUPAC name of 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine (CID 123939078) is 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine is Cc1ccc(CC2=CNC(C(C)F)=NC2)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The InChIKey is FOAHTGNWGFXRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2OS/c1-10-3-4-12(6-14(10)24(23)9-16(18,19)20)5-13-7-21-15(11(2)17)22-8-13/h3-4,6-7,11H,5,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine has a molecular weight of 362.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethyl)-5-[[4-methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 123939078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).