N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide

C21H14BrN5O3 — CID 71761875

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14BrN5O3/c22-14-2-1-3-15(10-14)25-20-18-11-16(6-9-19(18)23-12-24-20)26-21(28)13-4-7-17(8-5-13)27(29)30/h1-12H,(H,26,28)(H,23,24,25)
InChIKeyWGHWRPBOVDXWGC-UHFFFAOYSA-N
MW464.28 g/mol
LogP5.30
Rot. Bonds5

About N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide (PubChem CID 71761875) has the molecular formula C21H14BrN5O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
PubChem CID71761875
Molecular FormulaC21H14BrN5O3
Molecular Weight464.28 g/mol
Exact Mass463.03
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14BrN5O3/c22-14-2-1-3-15(10-14)25-20-18-11-16(6-9-19(18)23-12-24-20)26-21(28)13-4-7-17(8-5-13)27(29)30/h1-12H,(H,26,28)(H,23,24,25)
InChIKeyWGHWRPBOVDXWGC-UHFFFAOYSA-N
XLogP5.30
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
N-(2-aminophenyl)-4-[(6-nitroquinazolin-4-yl)amino]benzamide
CID 71470924
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-propan-2-yl-1,2,4-thiadiazole-5-carboxamide
CID 45141352
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
N-[4-(4-fluoroanilino)quinazolin-6-yl]-2-(4-nitrophenyl)acetamide
CID 72737073

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide (CID 71761875) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide is O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide?
The InChIKey is WGHWRPBOVDXWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O3/c22-14-2-1-3-15(10-14)25-20-18-11-16(6-9-19(18)23-12-24-20)26-21(28)13-4-7-17(8-5-13)27(29)30/h1-12H,(H,26,28)(H,23,24,25).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide has a molecular weight of 464.28 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 71761875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).