5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine

C17H20F4N2S — CID 123608915

IUPAC5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine
SMILESCCC(F)C1=NCC(c2cc(SCC(F)(F)F)c(C)cc2C)=CN1
InChIInChI=1S/C17H20F4N2S/c1-4-14(18)16-22-7-12(8-23-16)13-6-15(11(3)5-10(13)2)24-9-17(19,20)21/h5-7,14H,4,8-9H2,1-3H3,(H,22,23)
InChIKeyPUTLVLXGUOKKNQ-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.05
Rot. Bonds5

About 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine

5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine (PubChem CID 123608915) has the molecular formula C17H20F4N2S and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine
PubChem CID123608915
Molecular FormulaC17H20F4N2S
Molecular Weight360.42 g/mol
Exact Mass360.13
IUPAC Name5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine
SMILESCCC(F)C1=NCC(c2cc(SCC(F)(F)F)c(C)cc2C)=CN1
InChIInChI=1S/C17H20F4N2S/c1-4-14(18)16-22-7-12(8-23-16)13-6-15(11(3)5-10(13)2)24-9-17(19,20)21/h5-7,14H,4,8-9H2,1-3H3,(H,22,23)
InChIKeyPUTLVLXGUOKKNQ-UHFFFAOYSA-N
XLogP5.05
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine?
The IUPAC name of 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine (CID 123608915) is 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine?
The canonical SMILES for 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine is CCC(F)C1=NCC(c2cc(SCC(F)(F)F)c(C)cc2C)=CN1.
What is the InChIKey of 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine?
The InChIKey is PUTLVLXGUOKKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2S/c1-4-14(18)16-22-7-12(8-23-16)13-6-15(11(3)5-10(13)2)24-9-17(19,20)21/h5-7,14H,4,8-9H2,1-3H3,(H,22,23).
What are the key properties of 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine?
5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine has a molecular weight of 360.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2-(1-fluoropropyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 123608915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).