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

C20H23N5O5 — CID 16613908

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

ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 16613908) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 16613908
• Molecular Formula: C20H23N5O5
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O
• InChI: InChI=1S/C20H23N5O5/c1-4-30-15(26)12-25-18(27)16-17(22(2)20(25)28)21-19-23(10-7-11-24(16)19)13-8-5-6-9-14(13)29-3/h5-6,8-9H,4,7,10-12H2,1-3H3
• InChIKey: VBHCRPHQKISXAV-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 100.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 16613908) is ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O.

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

The InChIKey is VBHCRPHQKISXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-4-30-15(26)12-25-18(27)16-17(22(2)20(25)28)21-19-23(10-7-11-24(16)19)13-8-5-6-9-14(13)29-3/h5-6,8-9H,4,7,10-12H2,1-3H3.

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

ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 413.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[9-(2-methoxyphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 16613908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).