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

C24H25N7O5 — CID 137073238

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

6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione (PubChem CID 137073238) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione
• PubChem CID: 137073238
• Molecular Formula: C24H25N7O5
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.19
• IUPAC Name: 6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione
• SMILES: COc1ccccc1-n1c(O)c(/C=N/c2cc3[nH]c(=O)[nH]c3cc2N2CCN(C)CC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H25N7O5/c1-29-7-9-30(10-8-29)19-12-16-15(26-23(34)27-16)11-17(19)25-13-14-21(32)28-24(35)31(22(14)33)18-5-3-4-6-20(18)36-2/h3-6,11-13,33H,7-10H2,1-2H3,(H2,26,27,34)(H,28,32,35)/b25-13+
• InChIKey: XTEBTVABYKSRML-DHRITJCHSA-N
• XLogP: 0.91
• TPSA: 151.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione (CID 137073238) is 6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione is COc1ccccc1-n1c(O)c(/C=N/c2cc3[nH]c(=O)[nH]c3cc2N2CCN(C)CC2)c(=O)[nH]c1=O.

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

The InChIKey is XTEBTVABYKSRML-DHRITJCHSA-N. The full InChI is InChI=1S/C24H25N7O5/c1-29-7-9-30(10-8-29)19-12-16-15(26-23(34)27-16)11-17(19)25-13-14-21(32)28-24(35)31(22(14)33)18-5-3-4-6-20(18)36-2/h3-6,11-13,33H,7-10H2,1-2H3,(H2,26,27,34)(H,28,32,35)/b25-13+.

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

6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione has a molecular weight of 491.51 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137073238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).