(E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide

C15H19FN4 — CID 130344237

IUPAC(E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide
SMILESC=C(Cc1cc(C)cnc1/C=N/C)/N=C(N)/C(F)=C\C
InChIInChI=1S/C15H19FN4/c1-5-13(16)15(17)20-11(3)7-12-6-10(2)8-19-14(12)9-18-4/h5-6,8-9H,3,7H2,1-2,4H3,(H2,17,20)/b13-5+,18-9+
InChIKeyIXHIDHRDWLRKGA-RPYUPDBNSA-N
MW274.34 g/mol
LogP2.73
Rot. Bonds5

About (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide

(E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide (PubChem CID 130344237) has the molecular formula C15H19FN4 and a molecular weight of 274.34 g/mol. Its IUPAC name is (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide
PubChem CID130344237
Molecular FormulaC15H19FN4
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name(E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide
SMILESC=C(Cc1cc(C)cnc1/C=N/C)/N=C(N)/C(F)=C\C
InChIInChI=1S/C15H19FN4/c1-5-13(16)15(17)20-11(3)7-12-6-10(2)8-19-14(12)9-18-4/h5-6,8-9H,3,7H2,1-2,4H3,(H2,17,20)/b13-5+,18-9+
InChIKeyIXHIDHRDWLRKGA-RPYUPDBNSA-N
XLogP2.73
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide?
The IUPAC name of (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide (CID 130344237) is (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide.
What is the SMILES notation for (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide?
The canonical SMILES for (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide is C=C(Cc1cc(C)cnc1/C=N/C)/N=C(N)/C(F)=C\C.
What is the InChIKey of (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide?
The InChIKey is IXHIDHRDWLRKGA-RPYUPDBNSA-N. The full InChI is InChI=1S/C15H19FN4/c1-5-13(16)15(17)20-11(3)7-12-6-10(2)8-19-14(12)9-18-4/h5-6,8-9H,3,7H2,1-2,4H3,(H2,17,20)/b13-5+,18-9+.
What are the key properties of (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide?
(E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide has a molecular weight of 274.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N'-[3-[5-methyl-2-(methyliminomethyl)-3-pyridinyl]prop-1-en-2-yl]but-2-enimidamide is sourced from PubChem (CID 130344237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).