(2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide

C22H24F2N4 — CID 134594318

IUPAC(2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide
SMILESC=CC(/C(=C\C)C/C(C)=C(C(/N)=N/C)\c1ccc(F)cc1F)=C1/N=CC=CN1
InChIInChI=1S/C22H24F2N4/c1-5-15(17(6-2)22-27-10-7-11-28-22)12-14(3)20(21(25)26-4)18-9-8-16(23)13-19(18)24/h5-11,13,27H,2,12H2,1,3-4H3,(H2,25,26)/b15-5-,20-14+,22-17-
InChIKeyCTELMKWIDGWLJK-PDIHOOERSA-N
MW382.46 g/mol
LogP4.65
Rot. Bonds6

About (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide

(2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide (PubChem CID 134594318) has the molecular formula C22H24F2N4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide.

Molecular Properties

Compound Name(2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide
PubChem CID134594318
Molecular FormulaC22H24F2N4
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide
SMILESC=CC(/C(=C\C)C/C(C)=C(C(/N)=N/C)\c1ccc(F)cc1F)=C1/N=CC=CN1
InChIInChI=1S/C22H24F2N4/c1-5-15(17(6-2)22-27-10-7-11-28-22)12-14(3)20(21(25)26-4)18-9-8-16(23)13-19(18)24/h5-11,13,27H,2,12H2,1,3-4H3,(H2,25,26)/b15-5-,20-14+,22-17-
InChIKeyCTELMKWIDGWLJK-PDIHOOERSA-N
XLogP4.65
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.65
H-Bond Donors ≤ 52
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 (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide?
The IUPAC name of (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide (CID 134594318) is (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide.
What is the SMILES notation for (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide?
The canonical SMILES for (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide is C=CC(/C(=C\C)C/C(C)=C(C(/N)=N/C)\c1ccc(F)cc1F)=C1/N=CC=CN1.
What is the InChIKey of (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide?
The InChIKey is CTELMKWIDGWLJK-PDIHOOERSA-N. The full InChI is InChI=1S/C22H24F2N4/c1-5-15(17(6-2)22-27-10-7-11-28-22)12-14(3)20(21(25)26-4)18-9-8-16(23)13-19(18)24/h5-11,13,27H,2,12H2,1,3-4H3,(H2,25,26)/b15-5-,20-14+,22-17-.
What are the key properties of (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide?
(2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide has a molecular weight of 382.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide is sourced from PubChem (CID 134594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).