2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

C43H38Br2N8O7 — CID 159512152

About 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 159512152) has the molecular formula C43H38Br2N8O7 and a molecular weight of 938.63 g/mol. Its IUPAC name is 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 159512152
• Molecular Formula: C43H38Br2N8O7
• Molecular Weight: 938.63 g/mol
• Exact Mass: 936.12
• IUPAC Name: 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc23)c1.Nc1c(Br)cccc1C(=O)O.O=c1[nH]c(=O)c2cccc(Br)c2[nH]1
• InChI: InChI=1S/C28H27N5O3.C8H5BrN2O2.C7H6BrNO2/c1-3-26(34)30-21-8-4-6-19(16-21)23-9-5-7-20-18-29-28(32-27(20)23)31-24-11-10-22(17-25(24)35-2)33-12-14-36-15-13-33;9-5-3-1-2-4-6(5)10-8(13)11-7(4)12;8-5-3-1-2-4(6(5)9)7(10)11/h3-11,16-18H,1,12-15H2,2H3,(H,30,34)(H,29,31,32);1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11)
• InChIKey: MASVPDYDSPXQME-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 217.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	938.63
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (CID 159512152) is 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc23)c1.Nc1c(Br)cccc1C(=O)O.O=c1[nH]c(=O)c2cccc(Br)c2[nH]1.

What is the InChIKey of 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is MASVPDYDSPXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3.C8H5BrN2O2.C7H6BrNO2/c1-3-26(34)30-21-8-4-6-19(16-21)23-9-5-7-20-18-29-28(32-27(20)23)31-24-11-10-22(17-25(24)35-2)33-12-14-36-15-13-33;9-5-3-1-2-4-6(5)10-8(13)11-7(4)12;8-5-3-1-2-4(6(5)9)7(10)11/h3-11,16-18H,1,12-15H2,2H3,(H,30,34)(H,29,31,32);1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11).

What are the key properties of 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 938.63 g/mol, XLogP of 7.72, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-bromobenzoic acid;8-bromo-1H-quinazoline-2,4-dione;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159512152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).