6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine

C13H13F2N3S2 — CID 80884881

IUPAC6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCNc1cc(Sc2cc(F)ccc2F)nc(SC)n1
InChIInChI=1S/C13H13F2N3S2/c1-3-16-11-7-12(18-13(17-11)19-2)20-10-6-8(14)4-5-9(10)15/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyMLJFRQWTWDEINM-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.06
Rot. Bonds5

About 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine

6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80884881) has the molecular formula C13H13F2N3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID80884881
Molecular FormulaC13H13F2N3S2
Molecular Weight313.40 g/mol
Exact Mass313.05
IUPAC Name6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCNc1cc(Sc2cc(F)ccc2F)nc(SC)n1
InChIInChI=1S/C13H13F2N3S2/c1-3-16-11-7-12(18-13(17-11)19-2)20-10-6-8(14)4-5-9(10)15/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyMLJFRQWTWDEINM-UHFFFAOYSA-N
XLogP4.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chlorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 80892361
N-ethyl-6-(1-methylpyrazol-4-yl)sulfanyl-2-methylsulfanylpyrimidin-4-amine
CID 80892324
N-ethyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-methylsulfanylpyrimidin-4-amine
CID 106928540
6-N-ethyl-4-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771670
4-chloro-6-(2,5-difluorophenyl)sulfanyl-2-methylpyrimidine
CID 55080102
3-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80895045
N-ethyl-6-(5-fluoro-2-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 102989125
1-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]butan-2-ol
CID 113493058
4-N,6-N-diethyl-4-N-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80798517
N-ethyl-6-(furan-2-ylmethylsulfanyl)-2-methylsulfanylpyrimidin-4-amine
CID 80893554
6-(2,5-dichlorophenoxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 80862821
6-(3-methylphenyl)sulfanyl-2-methylsulfanyl-N-propylpyrimidin-4-amine
CID 80885590

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine (CID 80884881) is 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine is CCNc1cc(Sc2cc(F)ccc2F)nc(SC)n1.
What is the InChIKey of 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is MLJFRQWTWDEINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3S2/c1-3-16-11-7-12(18-13(17-11)19-2)20-10-6-8(14)4-5-9(10)15/h4-7H,3H2,1-2H3,(H,16,17,18).
What are the key properties of 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 313.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80884881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).