ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate

C16H12F6N4O3 — CID 2808669

IUPACethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(ON=C(N)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H12F6N4O3/c1-2-28-13(27)10-7-24-14(25-11(10)16(20,21)22)29-26-12(23)8-3-5-9(6-4-8)15(17,18)19/h3-7H,2H2,1H3,(H2,23,26)
InChIKeyVDESHZYKDFZXES-UHFFFAOYSA-N
MW422.29 g/mol
LogP3.39
Rot. Bonds5

About ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808669) has the molecular formula C16H12F6N4O3 and a molecular weight of 422.29 g/mol. Its IUPAC name is ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808669
Molecular FormulaC16H12F6N4O3
Molecular Weight422.29 g/mol
Exact Mass422.08
IUPAC Nameethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(ON=C(N)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C16H12F6N4O3/c1-2-28-13(27)10-7-24-14(25-11(10)16(20,21)22)29-26-12(23)8-3-5-9(6-4-8)15(17,18)19/h3-7H,2H2,1H3,(H2,23,26)
InChIKeyVDESHZYKDFZXES-UHFFFAOYSA-N
XLogP3.39
TPSA99.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 58542568
ethyl 2-(thiophen-2-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972564
ethyl 2-(2,2-dimethylcyclopropyl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 107925584
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
[[amino-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
CID 2744130
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
ethyl 2-[[(2-chloroacetyl)amino]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166415202
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808669) is ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(ON=C(N)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is VDESHZYKDFZXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O3/c1-2-28-13(27)10-7-24-14(25-11(10)16(20,21)22)29-26-12(23)8-3-5-9(6-4-8)15(17,18)19/h3-7H,2H2,1H3,(H2,23,26).
What are the key properties of ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 422.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).