N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C19H18BrN5O4 — CID 135543316

IUPACN-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18BrN5O4/c1-2-24(10-17-21-15-6-4-3-5-13(15)19(27)23-17)11-18(26)22-16-8-7-12(25(28)29)9-14(16)20/h3-9H,2,10-11H2,1H3,(H,22,26)(H,21,23,27)
InChIKeyOKUOVJOEXFPUTE-UHFFFAOYSA-N
MW460.29 g/mol
LogP3.05
Rot. Bonds7

About N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135543316) has the molecular formula C19H18BrN5O4 and a molecular weight of 460.29 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
PubChem CID135543316
Molecular FormulaC19H18BrN5O4
Molecular Weight460.29 g/mol
Exact Mass459.05
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H18BrN5O4/c1-2-24(10-17-21-15-6-4-3-5-13(15)19(27)23-17)11-18(26)22-16-8-7-12(25(28)29)9-14(16)20/h3-9H,2,10-11H2,1H3,(H,22,26)(H,21,23,27)
InChIKeyOKUOVJOEXFPUTE-UHFFFAOYSA-N
XLogP3.05
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2,4-dichlorophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808404
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-fluorophenyl)acetamide
CID 135808434
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135516424
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-propan-2-ylphenyl)acetamide
CID 135808390
N-ethyl-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135824653
N-(2,6-dimethylphenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808330
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide
CID 135809212
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135848614
N-[(3-chlorophenyl)methyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808460
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 135808200
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-naphthalen-2-ylacetamide
CID 135892988
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
CID 135729541

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135543316) is N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CCN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
The InChIKey is OKUOVJOEXFPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O4/c1-2-24(10-17-21-15-6-4-3-5-13(15)19(27)23-17)11-18(26)22-16-8-7-12(25(28)29)9-14(16)20/h3-9H,2,10-11H2,1H3,(H,22,26)(H,21,23,27).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?
N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 460.29 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135543316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).