ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate

C26H30BrN5O4 — CID 22270189

About ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate

ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate (PubChem CID 22270189) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
• PubChem CID: 22270189
• Molecular Formula: C26H30BrN5O4
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.15
• IUPAC Name: ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
• SMILES: CCOC(=O)CN(C)CCC/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC
• InChI: InChI=1S/C26H30BrN5O4/c1-4-36-25(34)16-32(2)12-7-5-6-11-24(33)31-22-14-20-21(15-23(22)35-3)28-17-29-26(20)30-19-10-8-9-18(27)13-19/h6,8-11,13-15,17H,4-5,7,12,16H2,1-3H3,(H,31,33)(H,28,29,30)/b11-6+
• InChIKey: KKWAZJSLTODUDP-IZZDOVSWSA-N
• XLogP: 4.91
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate?

The IUPAC name of ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate (CID 22270189) is ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate?

The canonical SMILES for ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate is CCOC(=O)CN(C)CCC/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC.

What is the InChIKey of ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate?

The InChIKey is KKWAZJSLTODUDP-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c1-4-36-25(34)16-32(2)12-7-5-6-11-24(33)31-22-14-20-21(15-23(22)35-3)28-17-29-26(20)30-19-10-8-9-18(27)13-19/h6,8-11,13-15,17H,4-5,7,12,16H2,1-3H3,(H,31,33)(H,28,29,30)/b11-6+.

What are the key properties of ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate?

ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate has a molecular weight of 556.46 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate is sourced from PubChem (CID 22270189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).