ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate

C20H19N3O5 — CID 11211215

IUPACethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(C)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C
InChIInChI=1S/C20H19N3O5/c1-5-28-20(25)17-11(2)10-16-18(12(17)3)19(24)22(13(4)21-16)14-6-8-15(9-7-14)23(26)27/h6-10H,5H2,1-4H3
InChIKeyOTOZOARBHIQEGZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate

ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate (PubChem CID 11211215) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate
PubChem CID11211215
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Nameethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(C)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C
InChIInChI=1S/C20H19N3O5/c1-5-28-20(25)17-11(2)10-16-18(12(17)3)19(24)22(13(4)21-16)14-6-8-15(9-7-14)23(26)27/h6-10H,5H2,1-4H3
InChIKeyOTOZOARBHIQEGZ-UHFFFAOYSA-N
XLogP3.40
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
CID 11453004
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31652699
ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
ethyl 1,3-dimethyl-2-(4-nitrophenyl)-6-oxocyclohepta[c]pyrrole-5-carboxylate
CID 4577330
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate
CID 13312871
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)propanoate
CID 6420649
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate?
The IUPAC name of ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate (CID 11211215) is ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate.
What is the SMILES notation for ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate?
The canonical SMILES for ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2nc(C)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C.
What is the InChIKey of ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate?
The InChIKey is OTOZOARBHIQEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-5-28-20(25)17-11(2)10-16-18(12(17)3)19(24)22(13(4)21-16)14-6-8-15(9-7-14)23(26)27/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate?
ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate is sourced from PubChem (CID 11211215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).