acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide

C42H39Br2N9O6 — CID 159302314

About acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide

acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide (PubChem CID 159302314) has the molecular formula C42H39Br2N9O6 and a molecular weight of 925.64 g/mol. Its IUPAC name is acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide
• PubChem CID: 159302314
• Molecular Formula: C42H39Br2N9O6
• Molecular Weight: 925.64 g/mol
• Exact Mass: 923.14
• IUPAC Name: acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cc(-c3ccncc3)cc3cncnc23)c1.CC(=O)O.COc1cc(Br)cc(C=O)c1N.COc1cc(Br)cc2cncnc12.[H]/N=C/N
• InChI: InChI=1S/C22H16N4O.C9H7BrN2O.C8H8BrNO2.C2H4O2.CH4N2/c1-2-21(27)26-19-5-3-4-16(11-19)20-12-17(15-6-8-23-9-7-15)10-18-13-24-14-25-22(18)20;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;1-12-7-3-6(9)2-5(4-11)8(7)10;1-2(3)4;2-1-3/h2-14H,1H2,(H,26,27);2-5H,1H3;2-4H,10H2,1H3;1H3,(H,3,4);1H,(H3,2,3)
• InChIKey: DKIFQRCGLUGNEL-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 242.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.64
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide?

The IUPAC name of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide (CID 159302314) is acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide.

What is the SMILES notation for acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide?

The canonical SMILES for acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccncc3)cc3cncnc23)c1.CC(=O)O.COc1cc(Br)cc(C=O)c1N.COc1cc(Br)cc2cncnc12.[H]/N=C/N.

What is the InChIKey of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide?

The InChIKey is DKIFQRCGLUGNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O.C9H7BrN2O.C8H8BrNO2.C2H4O2.CH4N2/c1-2-21(27)26-19-5-3-4-16(11-19)20-12-17(15-6-8-23-9-7-15)10-18-13-24-14-25-22(18)20;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;1-12-7-3-6(9)2-5(4-11)8(7)10;1-2(3)4;2-1-3/h2-14H,1H2,(H,26,27);2-5H,1H3;2-4H,10H2,1H3;1H3,(H,3,4);1H,(H3,2,3).

What are the key properties of acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide?

acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide has a molecular weight of 925.64 g/mol, XLogP of 8.38, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-amino-5-bromo-3-methoxybenzaldehyde;6-bromo-8-methoxyquinazoline;methanimidamide;N-[3-(6-pyridin-4-ylquinazolin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 159302314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).