N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

C27H25N7O5 — CID 23536704

About N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (PubChem CID 23536704) has the molecular formula C27H25N7O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
• PubChem CID: 23536704
• Molecular Formula: C27H25N7O5
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
• SMILES: COc1cc(Nc2ncnc(-n3c(NCc4ccc5c(c4)OCO5)nc4ccccc43)n2)cc(OC)c1OC
• InChI: InChI=1S/C27H25N7O5/c1-35-22-11-17(12-23(36-2)24(22)37-3)31-25-29-14-30-27(33-25)34-19-7-5-4-6-18(19)32-26(34)28-13-16-8-9-20-21(10-16)39-15-38-20/h4-12,14H,13,15H2,1-3H3,(H,28,32)(H,29,30,31,33)
• InChIKey: AUJJHZINOLJTAO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 126.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (CID 23536704) is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is COc1cc(Nc2ncnc(-n3c(NCc4ccc5c(c4)OCO5)nc4ccccc43)n2)cc(OC)c1OC.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?

The InChIKey is AUJJHZINOLJTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O5/c1-35-22-11-17(12-23(36-2)24(22)37-3)31-25-29-14-30-27(33-25)34-19-7-5-4-6-18(19)32-26(34)28-13-16-8-9-20-21(10-16)39-15-38-20/h4-12,14H,13,15H2,1-3H3,(H,28,32)(H,29,30,31,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine has a molecular weight of 527.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 23536704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).