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

C28H19Br2N5O3 — CID 135981178

IUPAC1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)cc1)Nc1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H19Br2N5O3/c29-19-14-23-25(24(30)15-19)33-26(18-4-2-1-3-5-18)35(27(23)37)21-10-8-20(9-11-21)32-28(38)34-31-16-17-6-12-22(36)13-7-17/h1-16,36H,(H2,32,34,38)/b31-16+
InChIKeyIAJFVGXLSZAUNJ-WCMJOSRZSA-N
MW633.30 g/mol
LogP6.44
Rot. Bonds5

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

1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (PubChem CID 135981178) has the molecular formula C28H19Br2N5O3 and a molecular weight of 633.30 g/mol. Its IUPAC name is 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
PubChem CID135981178
Molecular FormulaC28H19Br2N5O3
Molecular Weight633.30 g/mol
Exact Mass630.99
IUPAC Name1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(O)cc1)Nc1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H19Br2N5O3/c29-19-14-23-25(24(30)15-19)33-26(18-4-2-1-3-5-18)35(27(23)37)21-10-8-20(9-11-21)32-28(38)34-31-16-17-6-12-22(36)13-7-17/h1-16,36H,(H2,32,34,38)/b31-16+
InChIKeyIAJFVGXLSZAUNJ-WCMJOSRZSA-N
XLogP6.44
TPSA108.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.30
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135873969
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 46854544
1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]urea
CID 60150477
1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]urea
CID 70687466
1-[(E)-benzylideneamino]-3-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]urea
CID 70687467
3(4-Hydroxybenzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 135879386
1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135981170
1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135981171
1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 136266886
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 135625889
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 1391684
2-[2-[(4-Hydroxyphenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 3425028

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (CID 135981178) is 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(O)cc1)Nc1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is IAJFVGXLSZAUNJ-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H19Br2N5O3/c29-19-14-23-25(24(30)15-19)33-26(18-4-2-1-3-5-18)35(27(23)37)21-10-8-20(9-11-21)32-28(38)34-31-16-17-6-12-22(36)13-7-17/h1-16,36H,(H2,32,34,38)/b31-16+.
What are the key properties of 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 633.30 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135981178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).