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

C18H19N5O4 — CID 5168390

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

methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate (PubChem CID 5168390) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate.

Molecular Properties

• Compound Name: methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
• PubChem CID: 5168390
• Molecular Formula: C18H19N5O4
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.14
• IUPAC Name: methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
• SMILES: COC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O
• InChI: InChI=1S/C18H19N5O4/c1-20-15-14(16(25)23(18(20)26)11-13(24)27-2)22-10-6-9-21(17(22)19-15)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
• InChIKey: CSPOCKOYINKBKD-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 91.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate (CID 5168390) is methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate.

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

The canonical SMILES for methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate is COC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O.

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

The InChIKey is CSPOCKOYINKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-20-15-14(16(25)23(18(20)26)11-13(24)27-2)22-10-6-9-21(17(22)19-15)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3.

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

methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate has a molecular weight of 369.38 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate is sourced from PubChem (CID 5168390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).