1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine

C17H13F9N4O2S — CID 89190975

IUPAC1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine
SMILESC=C(Nc1ccc(SC(F)(F)F)cc1)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C17H13F9N4O2S/c1-9(27-10-2-4-11(5-3-10)33-17(24,25)26)28-14-29-12(31-7-15(18,19)20)6-13(30-14)32-8-16(21,22)23/h2-6,27H,1,7-8H2,(H,28,29,30)
InChIKeyASVHCISDOPHPBE-UHFFFAOYSA-N
MW508.37 g/mol
LogP5.97
Rot. Bonds9

About 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine

1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine (PubChem CID 89190975) has the molecular formula C17H13F9N4O2S and a molecular weight of 508.37 g/mol. Its IUPAC name is 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine
PubChem CID89190975
Molecular FormulaC17H13F9N4O2S
Molecular Weight508.37 g/mol
Exact Mass508.06
IUPAC Name1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine
SMILESC=C(Nc1ccc(SC(F)(F)F)cc1)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C17H13F9N4O2S/c1-9(27-10-2-4-11(5-3-10)33-17(24,25)26)28-14-29-12(31-7-15(18,19)20)6-13(30-14)32-8-16(21,22)23/h2-6,27H,1,7-8H2,(H,28,29,30)
InChIKeyASVHCISDOPHPBE-UHFFFAOYSA-N
XLogP5.97
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine (CID 89190975) is 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine is C=C(Nc1ccc(SC(F)(F)F)cc1)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1.
What is the InChIKey of 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine?
The InChIKey is ASVHCISDOPHPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F9N4O2S/c1-9(27-10-2-4-11(5-3-10)33-17(24,25)26)28-14-29-12(31-7-15(18,19)20)6-13(30-14)32-8-16(21,22)23/h2-6,27H,1,7-8H2,(H,28,29,30).
What are the key properties of 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine?
1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine has a molecular weight of 508.37 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-N-[4-(trifluoromethylsulfanyl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 89190975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).