methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate

C17H12F3N3O2 — CID 71689070

IUPACmethyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C17H12F3N3O2/c1-25-15(24)10-5-4-6-11(9-10)21-14-12-7-2-3-8-13(12)22-16(23-14)17(18,19)20/h2-9H,1H3,(H,21,22,23)
InChIKeyACENCEIQCUTUMY-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.18
Rot. Bonds3

About methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate

methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate (PubChem CID 71689070) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
PubChem CID71689070
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Namemethyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1
InChIInChI=1S/C17H12F3N3O2/c1-25-15(24)10-5-4-6-11(9-10)21-14-12-7-2-3-8-13(12)22-16(23-14)17(18,19)20/h2-9H,1H3,(H,21,22,23)
InChIKeyACENCEIQCUTUMY-UHFFFAOYSA-N
XLogP4.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003222
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
2-[4-(3-methoxycarbonylanilino)quinolin-2-yl]acetic acid
CID 110435490
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
N-(4-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 32677860
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
6-fluoro-N-phenyl-2-(trifluoromethyl)quinazolin-4-amine
CID 110434628
N-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003598
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 172907338

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate (CID 71689070) is methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1.
What is the InChIKey of methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
The InChIKey is ACENCEIQCUTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-25-15(24)10-5-4-6-11(9-10)21-14-12-7-2-3-8-13(12)22-16(23-14)17(18,19)20/h2-9H,1H3,(H,21,22,23).
What are the key properties of methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate has a molecular weight of 347.30 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate is sourced from PubChem (CID 71689070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).