2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane

C19H26F3N7S — CID 143041823

IUPAC2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane
SMILESC=CC(=C\C=C(/C)C(F)(F)F)/N=C(\N)CN(C)c1nc(N)nc(SC)c1C#N.CC
InChIInChI=1S/C17H20F3N7S.C2H6/c1-5-11(7-6-10(2)17(18,19)20)24-13(22)9-27(3)14-12(8-21)15(28-4)26-16(23)25-14;1-2/h5-7H,1,9H2,2-4H3,(H2,22,24)(H2,23,25,26);1-2H3/b10-6+,11-7+;
InChIKeyNYROYIVVVOQEGS-MODGIHDZSA-N
MW441.53 g/mol
LogP4.05
Rot. Bonds7

About 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane

2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane (PubChem CID 143041823) has the molecular formula C19H26F3N7S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane.

Molecular Properties

Compound Name2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane
PubChem CID143041823
Molecular FormulaC19H26F3N7S
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane
SMILESC=CC(=C\C=C(/C)C(F)(F)F)/N=C(\N)CN(C)c1nc(N)nc(SC)c1C#N.CC
InChIInChI=1S/C17H20F3N7S.C2H6/c1-5-11(7-6-10(2)17(18,19)20)24-13(22)9-27(3)14-12(8-21)15(28-4)26-16(23)25-14;1-2/h5-7H,1,9H2,2-4H3,(H2,22,24)(H2,23,25,26);1-2H3/b10-6+,11-7+;
InChIKeyNYROYIVVVOQEGS-MODGIHDZSA-N
XLogP4.05
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane?
The IUPAC name of 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane (CID 143041823) is 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane.
What is the SMILES notation for 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane?
The canonical SMILES for 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane is C=CC(=C\C=C(/C)C(F)(F)F)/N=C(\N)CN(C)c1nc(N)nc(SC)c1C#N.CC.
What is the InChIKey of 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane?
The InChIKey is NYROYIVVVOQEGS-MODGIHDZSA-N. The full InChI is InChI=1S/C17H20F3N7S.C2H6/c1-5-11(7-6-10(2)17(18,19)20)24-13(22)9-27(3)14-12(8-21)15(28-4)26-16(23)25-14;1-2/h5-7H,1,9H2,2-4H3,(H2,22,24)(H2,23,25,26);1-2H3/b10-6+,11-7+;.
What are the key properties of 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane?
2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane has a molecular weight of 441.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane is sourced from PubChem (CID 143041823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).