methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C19H18ClN5O4 — CID 6492636

About methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 6492636) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• PubChem CID: 6492636
• Molecular Formula: C19H18ClN5O4
• Molecular Weight: 415.84 g/mol
• Exact Mass: 415.10
• IUPAC Name: methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
• SMILES: COC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C19H18ClN5O4/c1-10-11(2)25-15-16(21-18(25)24(10)13-8-6-5-7-12(13)20)22(3)19(28)23(17(15)27)9-14(26)29-4/h5-8H,9H2,1-4H3
• InChIKey: KKBJPYRUYTXIMO-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 92.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.84
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The IUPAC name of methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 6492636) is methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

What is the SMILES notation for methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The canonical SMILES for methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)c(C)n23)n(C)c1=O.

What is the InChIKey of methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

The InChIKey is KKBJPYRUYTXIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-10-11(2)25-15-16(21-18(25)24(10)13-8-6-5-7-12(13)20)22(3)19(28)23(17(15)27)9-14(26)29-4/h5-8H,9H2,1-4H3.

What are the key properties of methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?

methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 415.84 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 6492636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).