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

C25H24ClN5O4 — CID 3337981

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

benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (PubChem CID 3337981) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• PubChem CID: 3337981
• Molecular Formula: C25H24ClN5O4
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.15
• IUPAC Name: benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
• SMILES: CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1
• InChI: InChI=1S/C25H24ClN5O4/c1-16-12-29(19-10-8-18(26)9-11-19)24-27-22-21(30(24)13-16)23(33)31(25(34)28(22)2)14-20(32)35-15-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3
• InChIKey: HDQFQLAMFINAJS-UHFFFAOYSA-N
• XLogP: 3.08
• 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	493.95
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate (CID 3337981) is benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate.

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

The canonical SMILES for benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is CC1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1.

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

The InChIKey is HDQFQLAMFINAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-16-12-29(19-10-8-18(26)9-11-19)24-27-22-21(30(24)13-16)23(33)31(25(34)28(22)2)14-20(32)35-15-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3.

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

benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate has a molecular weight of 493.95 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate is sourced from PubChem (CID 3337981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).