2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide

C45H38BrN5O7 — CID 158715160

IUPAC2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccccc3)cc3cnc(-c4ccccc4)nc23)c1.COc1cc(Br)cc(C(=O)O)c1N.COc1cccc(C(=O)O)c1N
InChIInChI=1S/C29H21N3O.C8H8BrNO3.C8H9NO3/c1-2-27(33)31-25-15-9-14-22(17-25)26-18-23(20-10-5-3-6-11-20)16-24-19-30-29(32-28(24)26)21-12-7-4-8-13-21;1-13-6-3-4(9)2-5(7(6)10)8(11)12;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-19H,1H2,(H,31,33);2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11)
InChIKeyIJFIKGAPWYLXNU-UHFFFAOYSA-N
MW840.73 g/mol
LogP9.47
Rot. Bonds9

About 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide

2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide (PubChem CID 158715160) has the molecular formula C45H38BrN5O7 and a molecular weight of 840.73 g/mol. Its IUPAC name is 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
PubChem CID158715160
Molecular FormulaC45H38BrN5O7
Molecular Weight840.73 g/mol
Exact Mass839.20
IUPAC Name2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(-c3ccccc3)cc3cnc(-c4ccccc4)nc23)c1.COc1cc(Br)cc(C(=O)O)c1N.COc1cccc(C(=O)O)c1N
InChIInChI=1S/C29H21N3O.C8H8BrNO3.C8H9NO3/c1-2-27(33)31-25-15-9-14-22(17-25)26-18-23(20-10-5-3-6-11-20)16-24-19-30-29(32-28(24)26)21-12-7-4-8-13-21;1-13-6-3-4(9)2-5(7(6)10)8(11)12;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-19H,1H2,(H,31,33);2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11)
InChIKeyIJFIKGAPWYLXNU-UHFFFAOYSA-N
XLogP9.47
TPSA199.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.73
LogP ≤ 59.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[(6-bromo-8-methoxyquinazolin-2-yl)amino]-5-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89121231
4-[1-[3-[(4-Bromobenzoyl)amino]phenyl]ethylamino]-6-phenylmethoxyquinazoline-8-carboxylic acid
CID 140638646
CID 157197129
CID 157197129
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
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
2-Amino-3-methoxybenzoic acid;6-bromo-2-chloro-8-methoxyquinazoline
CID 159755082
6-bromo-8-methoxyquinazoline;(3-fluorophenyl)boronic acid;6-(3-fluorophenyl)-8-methoxyquinazoline;N-[3-[6-(3-fluorophenyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 160162776
2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(4-amino-6-phenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 160181045
2-Amino-6-bromo-3-methoxybenzamide;2-amino-6-bromo-3-methoxybenzoic acid;1-[3-[4-amino-5-[4-(2-pyridin-2-ylacetyl)phenyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 161623241

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide (CID 158715160) is 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccccc3)cc3cnc(-c4ccccc4)nc23)c1.COc1cc(Br)cc(C(=O)O)c1N.COc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
The InChIKey is IJFIKGAPWYLXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O.C8H8BrNO3.C8H9NO3/c1-2-27(33)31-25-15-9-14-22(17-25)26-18-23(20-10-5-3-6-11-20)16-24-19-30-29(32-28(24)26)21-12-7-4-8-13-21;1-13-6-3-4(9)2-5(7(6)10)8(11)12;1-12-6-4-2-3-5(7(6)9)8(10)11/h2-19H,1H2,(H,31,33);2-3H,10H2,1H3,(H,11,12);2-4H,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide?
2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide has a molecular weight of 840.73 g/mol, XLogP of 9.47, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 158715160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).