5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine

C16H17F3N2S — CID 123860938

IUPAC5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine
SMILESCc1cc(F)c(C2=CNC(C(F)F)=NC2)cc1SCC1CC1
InChIInChI=1S/C16H17F3N2S/c1-9-4-13(17)12(5-14(9)22-8-10-2-3-10)11-6-20-16(15(18)19)21-7-11/h4-6,10,15H,2-3,7-8H2,1H3,(H,20,21)
InChIKeyLAPHMTVWSSFGCO-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.24
Rot. Bonds5

About 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine

5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine (PubChem CID 123860938) has the molecular formula C16H17F3N2S and a molecular weight of 326.39 g/mol. Its IUPAC name is 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine
PubChem CID123860938
Molecular FormulaC16H17F3N2S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine
SMILESCc1cc(F)c(C2=CNC(C(F)F)=NC2)cc1SCC1CC1
InChIInChI=1S/C16H17F3N2S/c1-9-4-13(17)12(5-14(9)22-8-10-2-3-10)11-6-20-16(15(18)19)21-7-11/h4-6,10,15H,2-3,7-8H2,1H3,(H,20,21)
InChIKeyLAPHMTVWSSFGCO-UHFFFAOYSA-N
XLogP4.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine?
The IUPAC name of 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine (CID 123860938) is 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine?
The canonical SMILES for 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine is Cc1cc(F)c(C2=CNC(C(F)F)=NC2)cc1SCC1CC1.
What is the InChIKey of 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine?
The InChIKey is LAPHMTVWSSFGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2S/c1-9-4-13(17)12(5-14(9)22-8-10-2-3-10)11-6-20-16(15(18)19)21-7-11/h4-6,10,15H,2-3,7-8H2,1H3,(H,20,21).
What are the key properties of 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine?
5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine has a molecular weight of 326.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(cyclopropylmethylsulfanyl)-2-fluoro-4-methylphenyl]-2-(difluoromethyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 123860938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).