methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate

C20H15ClF3N5O4 — CID 23479783

IUPACmethyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H15ClF3N5O4/c1-28(15-6-4-3-5-12(15)19(30)33-2)18-16(29(31)32)17(25-10-26-18)27-14-9-11(20(22,23)24)7-8-13(14)21/h3-10H,1-2H3,(H,25,26,27)
InChIKeyCVSYPYJZORGQEY-UHFFFAOYSA-N
MW481.82 g/mol
LogP5.36
Rot. Bonds6

About methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate

methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate (PubChem CID 23479783) has the molecular formula C20H15ClF3N5O4 and a molecular weight of 481.82 g/mol. Its IUPAC name is methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
PubChem CID23479783
Molecular FormulaC20H15ClF3N5O4
Molecular Weight481.82 g/mol
Exact Mass481.08
IUPAC Namemethyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H15ClF3N5O4/c1-28(15-6-4-3-5-12(15)19(30)33-2)18-16(29(31)32)17(25-10-26-18)27-14-9-11(20(22,23)24)7-8-13(14)21/h3-10H,1-2H3,(H,25,26,27)
InChIKeyCVSYPYJZORGQEY-UHFFFAOYSA-N
XLogP5.36
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23479662
methyl 2-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22532347
methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
CID 23477417
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23479615
methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22536731
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222
2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23479639
methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529130
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538851
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate (CID 23479783) is methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2cc(C(F)(F)F)ccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is CVSYPYJZORGQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O4/c1-28(15-6-4-3-5-12(15)19(30)33-2)18-16(29(31)32)17(25-10-26-18)27-14-9-11(20(22,23)24)7-8-13(14)21/h3-10H,1-2H3,(H,25,26,27).
What are the key properties of methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 481.82 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 23479783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).