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

C26H27N5O4 — CID 664641

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

benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 664641) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 664641
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C
• InChI: InChI=1S/C26H27N5O4/c1-17-10-11-20(14-18(17)2)29-12-7-13-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-8-5-4-6-9-19/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3
• InChIKey: MGOBSGMCSCNSMS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 91.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 664641) is benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

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

The canonical SMILES for benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1C.

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

The InChIKey is MGOBSGMCSCNSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-17-10-11-20(14-18(17)2)29-12-7-13-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-8-5-4-6-9-19/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3.

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

benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 473.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 664641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).