6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine

C13H14F2N2S — CID 141017421

IUPAC6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine
SMILESCSC1=NCC=C(C(C)c2c(F)cccc2F)N1
InChIInChI=1S/C13H14F2N2S/c1-8(11-6-7-16-13(17-11)18-2)12-9(14)4-3-5-10(12)15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyGJPBLPCVGUTMTF-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.27
Rot. Bonds2

About 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine

6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine (PubChem CID 141017421) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine
PubChem CID141017421
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine
SMILESCSC1=NCC=C(C(C)c2c(F)cccc2F)N1
InChIInChI=1S/C13H14F2N2S/c1-8(11-6-7-16-13(17-11)18-2)12-9(14)4-3-5-10(12)15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyGJPBLPCVGUTMTF-UHFFFAOYSA-N
XLogP3.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine?
The IUPAC name of 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine (CID 141017421) is 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine?
The canonical SMILES for 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine is CSC1=NCC=C(C(C)c2c(F)cccc2F)N1.
What is the InChIKey of 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine?
The InChIKey is GJPBLPCVGUTMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-8(11-6-7-16-13(17-11)18-2)12-9(14)4-3-5-10(12)15/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine?
6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine has a molecular weight of 268.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanyl-1,4-dihydropyrimidine is sourced from PubChem (CID 141017421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).