methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

C19H20ClN5O4 — CID 78369139

About methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 78369139) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• PubChem CID: 78369139
• Molecular Formula: C19H20ClN5O4
• Molecular Weight: 417.85 g/mol
• Exact Mass: 417.12
• IUPAC Name: methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• SMILES: COC(=O)CCN1C(=O)C2C(N=C3N(c4cccc(Cl)c4)C(C)=CN32)N(C)C1=O
• InChI: InChI=1S/C19H20ClN5O4/c1-11-10-24-15-16(21-18(24)25(11)13-6-4-5-12(20)9-13)22(2)19(28)23(17(15)27)8-7-14(26)29-3/h4-6,9-10,15-16H,7-8H2,1-3H3
• InChIKey: PWGXAAAABJVHLY-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 85.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.85
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The IUPAC name of methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (CID 78369139) is methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

What is the SMILES notation for methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is COC(=O)CCN1C(=O)C2C(N=C3N(c4cccc(Cl)c4)C(C)=CN32)N(C)C1=O.

What is the InChIKey of methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The InChIKey is PWGXAAAABJVHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-11-10-24-15-16(21-18(24)25(11)13-6-4-5-12(20)9-13)22(2)19(28)23(17(15)27)8-7-14(26)29-3/h4-6,9-10,15-16H,7-8H2,1-3H3.

What are the key properties of methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 417.85 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 78369139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).