2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine

C16H17F5N2OS — CID 123413978

IUPAC2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
SMILESCc1cc(C)c(S(=O)CC(F)(F)F)cc1CC1=CNC(C(F)F)=NC1
InChIInChI=1S/C16H17F5N2OS/c1-9-3-10(2)13(25(24)8-16(19,20)21)5-12(9)4-11-6-22-15(14(17)18)23-7-11/h3,5-6,14H,4,7-8H2,1-2H3,(H,22,23)
InChIKeyPXTOUNRKEQQKAW-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.67
Rot. Bonds5

About 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine

2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine (PubChem CID 123413978) has the molecular formula C16H17F5N2OS and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
PubChem CID123413978
Molecular FormulaC16H17F5N2OS
Molecular Weight380.38 g/mol
Exact Mass380.10
IUPAC Name2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
SMILESCc1cc(C)c(S(=O)CC(F)(F)F)cc1CC1=CNC(C(F)F)=NC1
InChIInChI=1S/C16H17F5N2OS/c1-9-3-10(2)13(25(24)8-16(19,20)21)5-12(9)4-11-6-22-15(14(17)18)23-7-11/h3,5-6,14H,4,7-8H2,1-2H3,(H,22,23)
InChIKeyPXTOUNRKEQQKAW-UHFFFAOYSA-N
XLogP3.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The IUPAC name of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine (CID 123413978) is 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine is Cc1cc(C)c(S(=O)CC(F)(F)F)cc1CC1=CNC(C(F)F)=NC1.
What is the InChIKey of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The InChIKey is PXTOUNRKEQQKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2OS/c1-9-3-10(2)13(25(24)8-16(19,20)21)5-12(9)4-11-6-22-15(14(17)18)23-7-11/h3,5-6,14H,4,7-8H2,1-2H3,(H,22,23).
What are the key properties of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine has a molecular weight of 380.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 123413978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).