N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

C25H26Cl2N6O3 — CID 58101160

About N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101160) has the molecular formula C25H26Cl2N6O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
• PubChem CID: 58101160
• Molecular Formula: C25H26Cl2N6O3
• Molecular Weight: 529.43 g/mol
• Exact Mass: 528.14
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
• SMILES: CN1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
• InChI: InChI=1S/C25H26Cl2N6O3/c1-30-8-10-31(11-9-30)12-13-32-19-4-2-3-5-20(19)33-24(36)22(34)21(29-25(32)33)23(35)28-15-16-6-7-17(26)18(27)14-16/h2-7,14,34H,8-13,15H2,1H3,(H,28,35)
• InChIKey: UXGPNRHLTZYGGH-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 95.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101160) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is CN1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?

The InChIKey is UXGPNRHLTZYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O3/c1-30-8-10-31(11-9-30)12-13-32-19-4-2-3-5-20(19)33-24(36)22(34)21(29-25(32)33)23(35)28-15-16-6-7-17(26)18(27)14-16/h2-7,14,34H,8-13,15H2,1H3,(H,28,35).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 529.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).