N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide

C30H26Cl2N6O5 — CID 3938521

About N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide

N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide (PubChem CID 3938521) has the molecular formula C30H26Cl2N6O5 and a molecular weight of 621.48 g/mol. Its IUPAC name is N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide
• PubChem CID: 3938521
• Molecular Formula: C30H26Cl2N6O5
• Molecular Weight: 621.48 g/mol
• Exact Mass: 620.13
• IUPAC Name: N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide
• SMILES: COc1cc(C=NNC(=O)c2cccc(C)c2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H26Cl2N6O5/c1-17-6-5-7-19(12-17)27(39)35-33-15-18-8-11-23(24(13-18)42-4)43-29-34-26-25(28(40)37(3)30(41)36(26)2)38(29)16-20-9-10-21(31)14-22(20)32/h5-15H,16H2,1-4H3,(H,35,39)
• InChIKey: OXYZIBONIBAJSY-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 121.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.48
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide?

The IUPAC name of N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide (CID 3938521) is N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide.

What is the SMILES notation for N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide?

The canonical SMILES for N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide is COc1cc(C=NNC(=O)c2cccc(C)c2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide?

The InChIKey is OXYZIBONIBAJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O5/c1-17-6-5-7-19(12-17)27(39)35-33-15-18-8-11-23(24(13-18)42-4)43-29-34-26-25(28(40)37(3)30(41)36(26)2)38(29)16-20-9-10-21(31)14-22(20)32/h5-15H,16H2,1-4H3,(H,35,39).

What are the key properties of N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide?

N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide has a molecular weight of 621.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 3938521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).