5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one

C23H27N9O3 — CID 123816475

About 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one

5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one (PubChem CID 123816475) has the molecular formula C23H27N9O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one
• PubChem CID: 123816475
• Molecular Formula: C23H27N9O3
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.22
• IUPAC Name: 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one
• SMILES: COc1ccc(CNc2nc(NCc3ccc(CN)cc3)nc(Nc3[nH]c(=O)n(C)c3O)n2)cc1
• InChI: InChI=1S/C23H27N9O3/c1-32-19(33)18(28-23(32)34)27-22-30-20(25-12-15-5-3-14(11-24)4-6-15)29-21(31-22)26-13-16-7-9-17(35-2)10-8-16/h3-10,33H,11-13,24H2,1-2H3,(H,28,34)(H3,25,26,27,29,30,31)
• InChIKey: YUSSCVTUXCLFCP-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 168.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one?

The IUPAC name of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one (CID 123816475) is 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one.

What is the SMILES notation for 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one?

The canonical SMILES for 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one is COc1ccc(CNc2nc(NCc3ccc(CN)cc3)nc(Nc3[nH]c(=O)n(C)c3O)n2)cc1.

What is the InChIKey of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one?

The InChIKey is YUSSCVTUXCLFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O3/c1-32-19(33)18(28-23(32)34)27-22-30-20(25-12-15-5-3-14(11-24)4-6-15)29-21(31-22)26-13-16-7-9-17(35-2)10-8-16/h3-10,33H,11-13,24H2,1-2H3,(H,28,34)(H3,25,26,27,29,30,31).

What are the key properties of 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one?

5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one has a molecular weight of 477.53 g/mol, XLogP of 2.04, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one is sourced from PubChem (CID 123816475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).