4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

C22H23Cl2N7O3 — CID 2857720

About 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 2857720) has the molecular formula C22H23Cl2N7O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• PubChem CID: 2857720
• Molecular Formula: C22H23Cl2N7O3
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.12
• IUPAC Name: 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• SMILES: COc1cc(Cl)cc(C=NNc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C22H23Cl2N7O3/c1-13-3-4-16(11-17(13)24)26-20-27-21(29-22(28-20)31-5-7-34-8-6-31)30-25-12-14-9-15(23)10-18(33-2)19(14)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30)
• InChIKey: BWXWPRRMBUXJAL-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 117.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The IUPAC name of 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (CID 2857720) is 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

What is the SMILES notation for 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The canonical SMILES for 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is COc1cc(Cl)cc(C=NNc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)c1O.

What is the InChIKey of 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The InChIKey is BWXWPRRMBUXJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O3/c1-13-3-4-16(11-17(13)24)26-20-27-21(29-22(28-20)31-5-7-34-8-6-31)30-25-12-14-9-15(23)10-18(33-2)19(14)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30).

What are the key properties of 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 504.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[[4-(3-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 2857720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).