methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate

C26H23ClFN3O3 — CID 171102930

IUPACmethyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(Cl)cc3F)nc12
InChIInChI=1S/C26H23ClFN3O3/c1-14-11-19(15(2)29-22-8-6-5-7-18(22)26(33)34-4)23-20(12-14)25(32)31(3)24(30-23)17-10-9-16(27)13-21(17)28/h5-13,15,29H,1-4H3
InChIKeyFOXLZDFBTSMGHX-UHFFFAOYSA-N
MW479.94 g/mol
LogP5.66
Rot. Bonds5

About methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate

methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate (PubChem CID 171102930) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
PubChem CID171102930
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Namemethyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(Cl)cc3F)nc12
InChIInChI=1S/C26H23ClFN3O3/c1-14-11-19(15(2)29-22-8-6-5-7-18(22)26(33)34-4)23-20(12-14)25(32)31(3)24(30-23)17-10-9-16(27)13-21(17)28/h5-13,15,29H,1-4H3
InChIKeyFOXLZDFBTSMGHX-UHFFFAOYSA-N
XLogP5.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate with MolForge

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Related Compounds

methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
methyl 6-chloro-3-[[(1R)-1-[2-(4,6-dimethyl-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylate
CID 169154886
methyl 6-chloro-3-[[(1R)-1-(2-chloro-8-methyl-10-oxo-12H-isoindolo[1,2-b]quinazolin-6-yl)ethyl]amino]pyridine-2-carboxylate
CID 178071676
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864236
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 174156498
2-[[(1R)-1-[3,6-dimethyl-2-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The IUPAC name of methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate (CID 171102930) is methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate.
What is the SMILES notation for methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The canonical SMILES for methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate is COC(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(Cl)cc3F)nc12.
What is the InChIKey of methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
The InChIKey is FOXLZDFBTSMGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c1-14-11-19(15(2)29-22-8-6-5-7-18(22)26(33)34-4)23-20(12-14)25(32)31(3)24(30-23)17-10-9-16(27)13-21(17)28/h5-13,15,29H,1-4H3.
What are the key properties of methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate?
methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate has a molecular weight of 479.94 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-chloro-2-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate is sourced from PubChem (CID 171102930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).