2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid

C50H34ClF12N9O11 — CID 161252508

IUPAC2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.COC(=O)c1ccc2nc(C(F)(F)F)nc(Cl)c2c1.Cc1ccc(N)c(C(=O)O)c1.Cc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.O=C(O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C11H6ClF3N2O2.C11H7F3N2O3.C10H5F3N2O3.C10H7F3N2O.C8H9NO2/c1-19-9(18)5-2-3-7-6(4-5)8(12)17-10(16-7)11(13,14)15;1-19-9(18)5-2-3-7-6(4-5)8(17)16-10(15-7)11(12,13)14;11-10(12,13)9-14-6-2-1-4(8(17)18)3-5(6)7(16)15-9;1-5-2-3-7-6(4-5)8(16)15-9(14-7)10(11,12)13;1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3;2-4H,1H3,(H,15,16,17);1-3H,(H,17,18)(H,14,15,16);2-4H,1H3,(H,14,15,16);2-4H,9H2,1H3,(H,10,11)
InChIKeyVBLLMMPBBIJAIO-UHFFFAOYSA-N
MW1200.30 g/mol
LogP9.98
Rot. Bonds4

About 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid

2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid (PubChem CID 161252508) has the molecular formula C50H34ClF12N9O11 and a molecular weight of 1200.30 g/mol. Its IUPAC name is 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid
PubChem CID161252508
Molecular FormulaC50H34ClF12N9O11
Molecular Weight1200.30 g/mol
Exact Mass1199.19
IUPAC Name2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.COC(=O)c1ccc2nc(C(F)(F)F)nc(Cl)c2c1.Cc1ccc(N)c(C(=O)O)c1.Cc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.O=C(O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C11H6ClF3N2O2.C11H7F3N2O3.C10H5F3N2O3.C10H7F3N2O.C8H9NO2/c1-19-9(18)5-2-3-7-6(4-5)8(12)17-10(16-7)11(13,14)15;1-19-9(18)5-2-3-7-6(4-5)8(17)16-10(15-7)11(12,13)14;11-10(12,13)9-14-6-2-1-4(8(17)18)3-5(6)7(16)15-9;1-5-2-3-7-6(4-5)8(16)15-9(14-7)10(11,12)13;1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3;2-4H,1H3,(H,15,16,17);1-3H,(H,17,18)(H,14,15,16);2-4H,1H3,(H,14,15,16);2-4H,9H2,1H3,(H,10,11)
InChIKeyVBLLMMPBBIJAIO-UHFFFAOYSA-N
XLogP9.98
TPSA316.25 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001200.30
LogP ≤ 59.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid?
The IUPAC name of 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid (CID 161252508) is 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid?
The canonical SMILES for 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid is COC(=O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.COC(=O)c1ccc2nc(C(F)(F)F)nc(Cl)c2c1.Cc1ccc(N)c(C(=O)O)c1.Cc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.O=C(O)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid?
The InChIKey is VBLLMMPBBIJAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2O2.C11H7F3N2O3.C10H5F3N2O3.C10H7F3N2O.C8H9NO2/c1-19-9(18)5-2-3-7-6(4-5)8(12)17-10(16-7)11(13,14)15;1-19-9(18)5-2-3-7-6(4-5)8(17)16-10(15-7)11(12,13)14;11-10(12,13)9-14-6-2-1-4(8(17)18)3-5(6)7(16)15-9;1-5-2-3-7-6(4-5)8(16)15-9(14-7)10(11,12)13;1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3;2-4H,1H3,(H,15,16,17);1-3H,(H,17,18)(H,14,15,16);2-4H,1H3,(H,14,15,16);2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid?
2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid has a molecular weight of 1200.30 g/mol, XLogP of 9.98, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methylbenzoic acid;methyl 4-chloro-2-(trifluoromethyl)quinazoline-6-carboxylate;methyl 4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylate;6-methyl-2-(trifluoromethyl)-3H-quinazolin-4-one;4-oxo-2-(trifluoromethyl)-3H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 161252508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).