[(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine

C16H20F3N7O — CID 143975493

IUPAC[(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine
SMILESC=N/C(=C(\C=N/CN)c1nc(C)c(N=C)c(N2CCOCC2)n1)C(F)(F)F
InChIInChI=1S/C16H20F3N7O/c1-10-12(21-2)15(26-4-6-27-7-5-26)25-14(24-10)11(8-23-9-20)13(22-3)16(17,18)19/h8H,2-7,9,20H2,1H3/b13-11+,23-8-
InChIKeyJVWXOYDVICKRJP-RWMYKJCISA-N
MW383.38 g/mol
LogP1.91
Rot. Bonds6

About [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine

[(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine (PubChem CID 143975493) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine.

Molecular Properties

Compound Name[(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine
PubChem CID143975493
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC Name[(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine
SMILESC=N/C(=C(\C=N/CN)c1nc(C)c(N=C)c(N2CCOCC2)n1)C(F)(F)F
InChIInChI=1S/C16H20F3N7O/c1-10-12(21-2)15(26-4-6-27-7-5-26)25-14(24-10)11(8-23-9-20)13(22-3)16(17,18)19/h8H,2-7,9,20H2,1H3/b13-11+,23-8-
InChIKeyJVWXOYDVICKRJP-RWMYKJCISA-N
XLogP1.91
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine?
The IUPAC name of [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine (CID 143975493) is [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine.
What is the SMILES notation for [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine?
The canonical SMILES for [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine is C=N/C(=C(\C=N/CN)c1nc(C)c(N=C)c(N2CCOCC2)n1)C(F)(F)F.
What is the InChIKey of [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine?
The InChIKey is JVWXOYDVICKRJP-RWMYKJCISA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-10-12(21-2)15(26-4-6-27-7-5-26)25-14(24-10)11(8-23-9-20)13(22-3)16(17,18)19/h8H,2-7,9,20H2,1H3/b13-11+,23-8-.
What are the key properties of [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine?
[(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine has a molecular weight of 383.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine is sourced from PubChem (CID 143975493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).