[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C20H15F3N4O2 — CID 142863982

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1C(F)(F)F
InChIInChI=1S/C20H15F3N4O2/c1-3-5-13(4-2)12-29-18(28)16-11-25-19(27-17(16)20(21,22)23)26-15-8-6-14(10-24)7-9-15/h3-9,11H,1-2,12H2,(H,25,26,27)/b13-5+
InChIKeyQECFLXIFHMVYDE-WLRTZDKTSA-N
MW400.36 g/mol
LogP4.57
Rot. Bonds7

About [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 142863982) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID142863982
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1C(F)(F)F
InChIInChI=1S/C20H15F3N4O2/c1-3-5-13(4-2)12-29-18(28)16-11-25-19(27-17(16)20(21,22)23)26-15-8-6-14(10-24)7-9-15/h3-9,11H,1-2,12H2,(H,25,26,27)/b13-5+
InChIKeyQECFLXIFHMVYDE-WLRTZDKTSA-N
XLogP4.57
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 134914820
ethyl 2-(4-butylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808715
[2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidin-5-yl] N-(cyclopentylmethyl)carbamate
CID 68621550
2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 175672865
2-(3-bromoanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10367694
4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile
CID 67983174
2-(3-cyanoanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10092677
N-(4-cyanophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270050
3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 89010349
N-(4-chlorophenyl)-2-[2-(4-cyanoanilino)-5-methylpyrimidin-4-yl]oxyacetamide
CID 118726880
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
4-[2-(4-cyanoanilino)-5-[(E)-3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-1-enyl]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 162620893

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 142863982) is [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is C=C/C=C(\C=C)COC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1C(F)(F)F.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is QECFLXIFHMVYDE-WLRTZDKTSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-3-5-13(4-2)12-29-18(28)16-11-25-19(27-17(16)20(21,22)23)26-15-8-6-14(10-24)7-9-15/h3-9,11H,1-2,12H2,(H,25,26,27)/b13-5+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 400.36 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 2-(4-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 142863982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).