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

C24H19Br2N5O4 — CID 135981171

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

1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (PubChem CID 135981171) has the molecular formula C24H19Br2N5O4 and a molecular weight of 601.26 g/mol. Its IUPAC name is 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
• PubChem CID: 135981171
• Molecular Formula: C24H19Br2N5O4
• Molecular Weight: 601.26 g/mol
• Exact Mass: 598.98
• IUPAC Name: 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
• SMILES: COc1cc(/C=N/NC(=O)Nc2ccc(-n3c(C)nc4c(Br)cc(Br)cc4c3=O)cc2)ccc1O
• InChI: InChI=1S/C24H19Br2N5O4/c1-13-28-22-18(10-15(25)11-19(22)26)23(33)31(13)17-6-4-16(5-7-17)29-24(34)30-27-12-14-3-8-20(32)21(9-14)35-2/h3-12,32H,1-2H3,(H2,29,30,34)/b27-12+
• InChIKey: ILQRVXCHLRHMLS-KKMKTNMSSA-N
• XLogP: 5.09
• TPSA: 117.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.26
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?

The IUPAC name of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea (CID 135981171) is 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea.

What is the SMILES notation for 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?

The canonical SMILES for 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea is COc1cc(/C=N/NC(=O)Nc2ccc(-n3c(C)nc4c(Br)cc(Br)cc4c3=O)cc2)ccc1O.

What is the InChIKey of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?

The InChIKey is ILQRVXCHLRHMLS-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H19Br2N5O4/c1-13-28-22-18(10-15(25)11-19(22)26)23(33)31(13)17-6-4-16(5-7-17)29-24(34)30-27-12-14-3-8-20(32)21(9-14)35-2/h3-12,32H,1-2H3,(H2,29,30,34)/b27-12+.

What are the key properties of 1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea?

1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea has a molecular weight of 601.26 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-3-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 135981171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).