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

C23H17Br2N5O2 — CID 70687466

IUPAC1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(NC(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C23H17Br2N5O2/c1-14-27-21-19(11-16(24)12-20(21)25)22(31)30(14)18-9-7-17(8-10-18)28-23(32)29-26-13-15-5-3-2-4-6-15/h2-13H,1H3,(H2,28,29,32)/b26-13+
InChIKeyMEOCOIRHCQFIGS-LGJNPRDNSA-N
MW555.23 g/mol
LogP5.37
Rot. Bonds4

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

1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea (PubChem CID 70687466) has the molecular formula C23H17Br2N5O2 and a molecular weight of 555.23 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea
PubChem CID70687466
Molecular FormulaC23H17Br2N5O2
Molecular Weight555.23 g/mol
Exact Mass552.97
IUPAC Name1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(NC(=O)N/N=C/c2ccccc2)cc1
InChIInChI=1S/C23H17Br2N5O2/c1-14-27-21-19(11-16(24)12-20(21)25)22(31)30(14)18-9-7-17(8-10-18)28-23(32)29-26-13-15-5-3-2-4-6-15/h2-13H,1H3,(H2,28,29,32)/b26-13+
InChIKeyMEOCOIRHCQFIGS-LGJNPRDNSA-N
XLogP5.37
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.23
LogP ≤ 55.37
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'}

Analyze 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-dibromo-2-[(E)-2-[4-(diethylamino)anilino]ethenyl]-3H-quinazolin-4-one
CID 164618432
1-[[2-(6,8-Dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea
CID 164622762
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
N-[(E)-benzylideneamino]-2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 14318614
3(Benzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 42632189
3(3-Phenylallylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 42632294
3(4-(Dimethylamino)benzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 42632296

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea?
The IUPAC name of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea (CID 70687466) is 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea?
The canonical SMILES for 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea is Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(NC(=O)N/N=C/c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea?
The InChIKey is MEOCOIRHCQFIGS-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H17Br2N5O2/c1-14-27-21-19(11-16(24)12-20(21)25)22(31)30(14)18-9-7-17(8-10-18)28-23(32)29-26-13-15-5-3-2-4-6-15/h2-13H,1H3,(H2,28,29,32)/b26-13+.
What are the key properties of 1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea?
1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea has a molecular weight of 555.23 g/mol, XLogP of 5.37, 4 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-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 70687466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).