2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine

C24H25N7O — CID 123378787

About 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine

2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 123378787) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 123378787
• Molecular Formula: C24H25N7O
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.21
• IUPAC Name: 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
• SMILES: COc1ccc2[nH]cc(CCNc3nccc(NCc4ccc5nc(C)[nH]c5c4)n3)c2c1
• InChI: InChI=1S/C24H25N7O/c1-15-29-21-5-3-16(11-22(21)30-15)13-28-23-8-10-26-24(31-23)25-9-7-17-14-27-20-6-4-18(32-2)12-19(17)20/h3-6,8,10-12,14,27H,7,9,13H2,1-2H3,(H,29,30)(H2,25,26,28,31)
• InChIKey: DXFCHRUWPSAOSO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 103.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 123378787) is 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine is COc1ccc2[nH]cc(CCNc3nccc(NCc4ccc5nc(C)[nH]c5c4)n3)c2c1.

What is the InChIKey of 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?

The InChIKey is DXFCHRUWPSAOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-15-29-21-5-3-16(11-22(21)30-15)13-28-23-8-10-26-24(31-23)25-9-7-17-14-27-20-6-4-18(32-2)12-19(17)20/h3-6,8,10-12,14,27H,7,9,13H2,1-2H3,(H,29,30)(H2,25,26,28,31).

What are the key properties of 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine?

2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 427.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 123378787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).