[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate

C25H20N4O6 — CID 31653327

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N4O6/c1-15-20(8-5-9-22(15)29(33)34)27-23(30)14-35-25(32)17-10-12-18(13-11-17)28-16(2)26-21-7-4-3-6-19(21)24(28)31/h3-13H,14H2,1-2H3,(H,27,30)
InChIKeyUCUPKSTYQXJPLK-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.71
Rot. Bonds6

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate (PubChem CID 31653327) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
PubChem CID31653327
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N4O6/c1-15-20(8-5-9-22(15)29(33)34)27-23(30)14-35-25(32)17-10-12-18(13-11-17)28-16(2)26-21-7-4-3-6-19(21)24(28)31/h3-13H,14H2,1-2H3,(H,27,30)
InChIKeyUCUPKSTYQXJPLK-UHFFFAOYSA-N
XLogP3.71
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide
CID 7294909
(3-nitrophenyl)methyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31652699
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31653712
N-[2-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 43988521
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305819
(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 55365575
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-2-nitrobenzamide
CID 7294862

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate (CID 31653327) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate is Cc1c(NC(=O)COC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
The InChIKey is UCUPKSTYQXJPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6/c1-15-20(8-5-9-22(15)29(33)34)27-23(30)14-35-25(32)17-10-12-18(13-11-17)28-16(2)26-21-7-4-3-6-19(21)24(28)31/h3-13H,14H2,1-2H3,(H,27,30).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate has a molecular weight of 472.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate is sourced from PubChem (CID 31653327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).