1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea

C28H19Br2N5O2 — CID 70687467

IUPAC1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea
SMILESO=C(N/N=C/c1ccccc1)Nc1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H19Br2N5O2/c29-20-15-23-25(24(30)16-20)33-26(19-9-5-2-6-10-19)35(27(23)36)22-13-11-21(12-14-22)32-28(37)34-31-17-18-7-3-1-4-8-18/h1-17H,(H2,32,34,37)/b31-17+
InChIKeyDUXJBHHKIOCPOU-KBVAKVRCSA-N
MW617.30 g/mol
LogP6.73
Rot. Bonds5

About 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea

1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea (PubChem CID 70687467) has the molecular formula C28H19Br2N5O2 and a molecular weight of 617.30 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea
PubChem CID70687467
Molecular FormulaC28H19Br2N5O2
Molecular Weight617.30 g/mol
Exact Mass614.99
IUPAC Name1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea
SMILESO=C(N/N=C/c1ccccc1)Nc1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H19Br2N5O2/c29-20-15-23-25(24(30)16-20)33-26(19-9-5-2-6-10-19)35(27(23)36)22-13-11-21(12-14-22)32-28(37)34-31-17-18-7-3-1-4-8-18/h1-17H,(H2,32,34,37)/b31-17+
InChIKeyDUXJBHHKIOCPOU-KBVAKVRCSA-N
XLogP6.73
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.30
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
CID 46854208
6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one
CID 46854209
1-[4-(6,8-Dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione
CID 46854376
N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
CID 46854380
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 46854545
4-(6,8-Dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
CID 49862918
3(4-(Dimethylamino)benzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 42632296
1-(4-Bromophenyl)-3-(4-oxo-2-phenylquinazolin-3-yl)urea
CID 44513284
N-[(E)-(4-chlorophenyl)methylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
CID 46854546
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide
CID 46854701
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N'-propanoylbenzohydrazide
CID 49863062
N'-benzoyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
CID 49863063

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea?
The IUPAC name of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea (CID 70687467) is 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea?
The canonical SMILES for 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea is O=C(N/N=C/c1ccccc1)Nc1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea?
The InChIKey is DUXJBHHKIOCPOU-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H19Br2N5O2/c29-20-15-23-25(24(30)16-20)33-26(19-9-5-2-6-10-19)35(27(23)36)22-13-11-21(12-14-22)32-28(37)34-31-17-18-7-3-1-4-8-18/h1-17H,(H2,32,34,37)/b31-17+.
What are the key properties of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea?
1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea has a molecular weight of 617.30 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 70687467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).