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

C23H17Br2N5O3 — CID 135981170

IUPAC1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(NC(=O)N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C23H17Br2N5O3/c1-13-27-21-19(10-15(24)11-20(21)25)22(32)30(13)17-6-4-16(5-7-17)28-23(33)29-26-12-14-2-8-18(31)9-3-14/h2-12,31H,1H3,(H2,28,29,33)/b26-12+
InChIKeyZBFWYNOKBLFQGV-RPPGKUMJSA-N
MW571.23 g/mol
LogP5.08
Rot. Bonds4

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

1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (PubChem CID 135981170) has the molecular formula C23H17Br2N5O3 and a molecular weight of 571.23 g/mol. Its IUPAC name is 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
PubChem CID135981170
Molecular FormulaC23H17Br2N5O3
Molecular Weight571.23 g/mol
Exact Mass568.97
IUPAC Name1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(NC(=O)N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C23H17Br2N5O3/c1-13-27-21-19(10-15(24)11-20(21)25)22(32)30(13)17-6-4-16(5-7-17)28-23(33)29-26-12-14-2-8-18(31)9-3-14/h2-12,31H,1H3,(H2,28,29,33)/b26-12+
InChIKeyZBFWYNOKBLFQGV-RPPGKUMJSA-N
XLogP5.08
TPSA108.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.23
LogP ≤ 55.08
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
6-Bromo-3-(4-(((2-hydroxyphenyl)methylene)amino)phenyl)-2-methyl-4(3H)-quinazolinone
CID 63453
1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]urea
CID 60150453
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(2-Hydroxybenzylideneamino)-6,8-dibromo-2-phenylquinazolin-4(3H)-one
CID 135879385
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-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135981171
1-[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135981178
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]-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]acetamide
CID 136249293
2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 135625889

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (CID 135981170) is 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(NC(=O)N/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is ZBFWYNOKBLFQGV-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H17Br2N5O3/c1-13-27-21-19(10-15(24)11-20(21)25)22(32)30(13)17-6-4-16(5-7-17)28-23(33)29-26-12-14-2-8-18(31)9-3-14/h2-12,31H,1H3,(H2,28,29,33)/b26-12+.
What are the key properties of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 571.23 g/mol, XLogP of 5.08, 4 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-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135981170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).