ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

C21H25N5O5 — CID 5172089

About ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate

ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 5172089) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 5172089
• Molecular Formula: C21H25N5O5
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.19
• IUPAC Name: ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: CCOC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(OC)cc2)n(C)c1=O
• InChI: InChI=1S/C21H25N5O5/c1-5-31-16(27)12-26-19(28)17-18(23(3)21(26)29)22-20-24(10-13(2)11-25(17)20)14-6-8-15(30-4)9-7-14/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: LGJMDZIMWOESRL-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 100.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The IUPAC name of ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 5172089) is ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The canonical SMILES for ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(OC)cc2)n(C)c1=O.

What is the InChIKey of ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

The InChIKey is LGJMDZIMWOESRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-5-31-16(27)12-26-19(28)17-18(23(3)21(26)29)22-20-24(10-13(2)11-25(17)20)14-6-8-15(30-4)9-7-14/h6-9,13H,5,10-12H2,1-4H3.

What are the key properties of ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate?

ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 427.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[9-(4-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 5172089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).