6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione

C27H25N7O4 — CID 137070632

About 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione

6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione (PubChem CID 137070632) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
• PubChem CID: 137070632
• Molecular Formula: C27H25N7O4
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.20
• IUPAC Name: 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
• SMILES: CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2/N=C/c2c(O)n(-c3cccc4ccccc34)c(=O)[nH]c2=O)CC1
• InChI: InChI=1S/C27H25N7O4/c1-32-9-11-33(12-10-32)23-14-20-19(29-26(37)30-20)13-21(23)28-15-18-24(35)31-27(38)34(25(18)36)22-8-4-6-16-5-2-3-7-17(16)22/h2-8,13-15,36H,9-12H2,1H3,(H2,29,30,37)(H,31,35,38)/b28-15+
• InChIKey: SCPJYTICJFSJBT-RWPZCVJISA-N
• XLogP: 2.06
• TPSA: 142.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?

The IUPAC name of 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione (CID 137070632) is 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione.

What is the SMILES notation for 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?

The canonical SMILES for 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione is CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2/N=C/c2c(O)n(-c3cccc4ccccc34)c(=O)[nH]c2=O)CC1.

What is the InChIKey of 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?

The InChIKey is SCPJYTICJFSJBT-RWPZCVJISA-N. The full InChI is InChI=1S/C27H25N7O4/c1-32-9-11-33(12-10-32)23-14-20-19(29-26(37)30-20)13-21(23)28-15-18-24(35)31-27(38)34(25(18)36)22-8-4-6-16-5-2-3-7-17(16)22/h2-8,13-15,36H,9-12H2,1H3,(H2,29,30,37)(H,31,35,38)/b28-15+.

What are the key properties of 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione?

6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione has a molecular weight of 511.54 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione is sourced from PubChem (CID 137070632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).