ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate

C25H28ClN3O6 — CID 12849135

IUPACethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1Cl)c(=O)n2CC(=O)OCCN(C)C
InChIInChI=1S/C25H28ClN3O6/c1-6-34-24(32)21-15(2)13-19-22(16(21)3)23(31)29(18-10-8-7-9-17(18)26)25(33)28(19)14-20(30)35-12-11-27(4)5/h7-10,13H,6,11-12,14H2,1-5H3
InChIKeyWKEVDMZPFDKQDA-UHFFFAOYSA-N
MW501.97 g/mol
LogP2.70
Rot. Bonds8

About ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate

ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate (PubChem CID 12849135) has the molecular formula C25H28ClN3O6 and a molecular weight of 501.97 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate
PubChem CID12849135
Molecular FormulaC25H28ClN3O6
Molecular Weight501.97 g/mol
Exact Mass501.17
IUPAC Nameethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1Cl)c(=O)n2CC(=O)OCCN(C)C
InChIInChI=1S/C25H28ClN3O6/c1-6-34-24(32)21-15(2)13-19-22(16(21)3)23(31)29(18-10-8-7-9-17(18)26)25(33)28(19)14-20(30)35-12-11-27(4)5/h7-10,13H,6,11-12,14H2,1-5H3
InChIKeyWKEVDMZPFDKQDA-UHFFFAOYSA-N
XLogP2.70
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate with MolForge

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Related Compounds

ethyl 5,7-dimethyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylate
CID 13135177
ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 102538236
3-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 3417357
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 58158628
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
ethyl 3-(2-fluorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
CID 12797344
ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate
CID 13312871
ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
CID 10978168
ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate
CID 121354507
ethyl 3-(2-fluorophenyl)-2-[1-hydroxy-2-(methylamino)-2-oxoethyl]-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
CID 70553150
ethyl 2-[3-(2-aminoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 139690708
3-(2-chlorophenyl)-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 42811335

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate (CID 12849135) is ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2c(c1C)c(=O)n(-c1ccccc1Cl)c(=O)n2CC(=O)OCCN(C)C.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate?
The InChIKey is WKEVDMZPFDKQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O6/c1-6-34-24(32)21-15(2)13-19-22(16(21)3)23(31)29(18-10-8-7-9-17(18)26)25(33)28(19)14-20(30)35-12-11-27(4)5/h7-10,13H,6,11-12,14H2,1-5H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate?
ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate has a molecular weight of 501.97 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-5,7-dimethyl-2,4-dioxoquinazoline-6-carboxylate is sourced from PubChem (CID 12849135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).