[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide

C27H26Br2N6O3 — CID 46937558

IUPAC[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide
SMILESC[N+](C)(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccccc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C27H25BrN6O3.BrH/c1-34(2,17-19-7-3-4-10-25(19)33(36)37)14-6-11-26(35)31-22-12-13-24-23(16-22)27(30-18-29-24)32-21-9-5-8-20(28)15-21;/h3-13,15-16,18H,14,17H2,1-2H3,(H-,29,30,31,32,35);1H/b11-6+;
InChIKeyHCXMYISZCWFGSB-ICSBZGNSSA-N
MW642.35 g/mol
LogP2.82
Rot. Bonds9

About [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide

[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide (PubChem CID 46937558) has the molecular formula C27H26Br2N6O3 and a molecular weight of 642.35 g/mol. Its IUPAC name is [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide.

Molecular Properties

Compound Name[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide
PubChem CID46937558
Molecular FormulaC27H26Br2N6O3
Molecular Weight642.35 g/mol
Exact Mass640.04
IUPAC Name[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide
SMILESC[N+](C)(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccccc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C27H25BrN6O3.BrH/c1-34(2,17-19-7-3-4-10-25(19)33(36)37)14-6-11-26(35)31-22-12-13-24-23(16-22)27(30-18-29-24)32-21-9-5-8-20(28)15-21;/h3-13,15-16,18H,14,17H2,1-2H3,(H-,29,30,31,32,35);1H/b11-6+;
InChIKeyHCXMYISZCWFGSB-ICSBZGNSSA-N
XLogP2.82
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide?
The IUPAC name of [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide (CID 46937558) is [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide.
What is the SMILES notation for [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide?
The canonical SMILES for [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide is C[N+](C)(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccccc1[N+](=O)[O-].[Br-].
What is the InChIKey of [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide?
The InChIKey is HCXMYISZCWFGSB-ICSBZGNSSA-N. The full InChI is InChI=1S/C27H25BrN6O3.BrH/c1-34(2,17-19-7-3-4-10-25(19)33(36)37)14-6-11-26(35)31-22-12-13-24-23(16-22)27(30-18-29-24)32-21-9-5-8-20(28)15-21;/h3-13,15-16,18H,14,17H2,1-2H3,(H-,29,30,31,32,35);1H/b11-6+;.
What are the key properties of [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide?
[(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide has a molecular weight of 642.35 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(2-nitrophenyl)methyl]azanium bromide is sourced from PubChem (CID 46937558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).