N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

C28H25BrN4O6 — CID 5217652

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 5217652) has the molecular formula C28H25BrN4O6 and a molecular weight of 593.43 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 5217652
• Molecular Formula: C28H25BrN4O6
• Molecular Weight: 593.43 g/mol
• Exact Mass: 592.10
• IUPAC Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(OC)c(Br)c(-n2c(C(C)N(C)C(=O)C=Cc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C28H25BrN4O6/c1-17(31(2)25(34)14-11-18-9-12-19(13-10-18)33(36)37)27-30-22-8-6-5-7-21(22)28(35)32(27)23-15-20(38-3)16-24(39-4)26(23)29/h5-17H,1-4H3
• InChIKey: LFVUWNMBSCLYCT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 116.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.43
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 5217652) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is COc1cc(OC)c(Br)c(-n2c(C(C)N(C)C(=O)C=Cc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1.

What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is LFVUWNMBSCLYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O6/c1-17(31(2)25(34)14-11-18-9-12-19(13-10-18)33(36)37)27-30-22-8-6-5-7-21(22)28(35)32(27)23-15-20(38-3)16-24(39-4)26(23)29/h5-17H,1-4H3.

What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 593.43 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5217652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).