1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C31H30BrN7O4 — CID 137075386

About 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 137075386) has the molecular formula C31H30BrN7O4 and a molecular weight of 644.53 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 137075386
• Molecular Formula: C31H30BrN7O4
• Molecular Weight: 644.53 g/mol
• Exact Mass: 643.15
• IUPAC Name: 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
• SMILES: Cc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H30BrN7O4/c1-19-15-20(32)9-10-24(19)39-29(41)22(28(40)34-30(39)42)18-33-23-16-26-27(36(3)31(43)35(26)2)17-25(23)38-13-11-37(12-14-38)21-7-5-4-6-8-21/h4-10,15-18,41H,11-14H2,1-3H3,(H,34,40,42)/b33-18+
• InChIKey: IHINWURRYSYBRK-DPNNOFEESA-N
• XLogP: 3.57
• TPSA: 120.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

The IUPAC name of 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 137075386) is 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

The canonical SMILES for 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is Cc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)c(=O)[nH]c1=O.

What is the InChIKey of 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

The InChIKey is IHINWURRYSYBRK-DPNNOFEESA-N. The full InChI is InChI=1S/C31H30BrN7O4/c1-19-15-20(32)9-10-24(19)39-29(41)22(28(40)34-30(39)42)18-33-23-16-26-27(36(3)31(43)35(26)2)17-25(23)38-13-11-37(12-14-38)21-7-5-4-6-8-21/h4-10,15-18,41H,11-14H2,1-3H3,(H,34,40,42)/b33-18+.

What are the key properties of 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?

1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 644.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137075386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).