3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H22ClN5O2 — CID 16808203

About 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16808203) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16808203
• Molecular Formula: C23H22ClN5O2
• Molecular Weight: 435.92 g/mol
• Exact Mass: 435.15
• IUPAC Name: 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1c(Cl)cccc1N1CCCn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C
• InChI: InChI=1S/C23H22ClN5O2/c1-15-17(24)10-6-11-18(15)27-12-7-13-28-19-20(25-22(27)28)26(2)23(31)29(21(19)30)14-16-8-4-3-5-9-16/h3-6,8-11H,7,12-14H2,1-2H3
• InChIKey: HMBZWWASXQVNNC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.92
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16808203) is 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1c(Cl)cccc1N1CCCn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C.

What is the InChIKey of 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is HMBZWWASXQVNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-15-17(24)10-6-11-18(15)27-12-7-13-28-19-20(25-22(27)28)26(2)23(31)29(21(19)30)14-16-8-4-3-5-9-16/h3-6,8-11H,7,12-14H2,1-2H3.

What are the key properties of 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 435.92 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16808203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).