methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

C20H22ClN5O5 — CID 73452006

About methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 73452006) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• PubChem CID: 73452006
• Molecular Formula: C20H22ClN5O5
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.13
• IUPAC Name: methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
• SMILES: COC(=O)CCN1C(=O)C2C(N=C3N(c4cc(Cl)ccc4OC)C(C)=CN32)N(C)C1=O
• InChI: InChI=1S/C20H22ClN5O5/c1-11-10-25-16-17(23(2)20(29)24(18(16)28)8-7-15(27)31-4)22-19(25)26(11)13-9-12(21)5-6-14(13)30-3/h5-6,9-10,16-17H,7-8H2,1-4H3
• InChIKey: NHKHSQLBVGXFFL-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 94.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.88
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The IUPAC name of methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (CID 73452006) is methyl 3-[6-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The canonical SMILES for methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is COC(=O)CCN1C(=O)C2C(N=C3N(c4cc(Cl)ccc4OC)C(C)=CN32)N(C)C1=O.

What is the InChIKey of methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

The InChIKey is NHKHSQLBVGXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c1-11-10-25-16-17(23(2)20(29)24(18(16)28)8-7-15(27)31-4)22-19(25)26(11)13-9-12(21)5-6-14(13)30-3/h5-6,9-10,16-17H,7-8H2,1-4H3.

What are the key properties of methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?

methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 447.88 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 73452006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).