2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine

C17H17F7N2OS — CID 123707522

IUPAC2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
SMILESCc1cc(C)c(S(=O)CC(F)(F)C(F)(F)F)cc1CC1=CNC(C(F)F)=NC1
InChIInChI=1S/C17H17F7N2OS/c1-9-3-10(2)13(28(27)8-16(20,21)17(22,23)24)5-12(9)4-11-6-25-15(14(18)19)26-7-11/h3,5-6,14H,4,7-8H2,1-2H3,(H,25,26)
InChIKeyZGSURJIRDOOYCT-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.30
Rot. Bonds6

About 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine

2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine (PubChem CID 123707522) has the molecular formula C17H17F7N2OS and a molecular weight of 430.39 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
PubChem CID123707522
Molecular FormulaC17H17F7N2OS
Molecular Weight430.39 g/mol
Exact Mass430.09
IUPAC Name2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine
SMILESCc1cc(C)c(S(=O)CC(F)(F)C(F)(F)F)cc1CC1=CNC(C(F)F)=NC1
InChIInChI=1S/C17H17F7N2OS/c1-9-3-10(2)13(28(27)8-16(20,21)17(22,23)24)5-12(9)4-11-6-25-15(14(18)19)26-7-11/h3,5-6,14H,4,7-8H2,1-2H3,(H,25,26)
InChIKeyZGSURJIRDOOYCT-UHFFFAOYSA-N
XLogP4.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The IUPAC name of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine (CID 123707522) is 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine is Cc1cc(C)c(S(=O)CC(F)(F)C(F)(F)F)cc1CC1=CNC(C(F)F)=NC1.
What is the InChIKey of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
The InChIKey is ZGSURJIRDOOYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F7N2OS/c1-9-3-10(2)13(28(27)8-16(20,21)17(22,23)24)5-12(9)4-11-6-25-15(14(18)19)26-7-11/h3,5-6,14H,4,7-8H2,1-2H3,(H,25,26).
What are the key properties of 2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine?
2-(difluoromethyl)-5-[[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine has a molecular weight of 430.39 g/mol, XLogP of 4.30, 6 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-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]methyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 123707522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).