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

C24H24ClN5O2 — CID 16620585

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

3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16620585) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16620585
• Molecular Formula: C24H24ClN5O2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.16
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c(C)c1
• InChI: InChI=1S/C24H24ClN5O2/c1-15-9-10-19(16(2)13-15)28-11-6-12-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-7-4-5-8-18(17)25/h4-5,7-10,13H,6,11-12,14H2,1-3H3
• InChIKey: RGTOKSHEEXHIAT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16620585) is 3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c(C)c1.

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

The InChIKey is RGTOKSHEEXHIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-15-9-10-19(16(2)13-15)28-11-6-12-29-20-21(26-23(28)29)27(3)24(32)30(22(20)31)14-17-7-4-5-8-18(17)25/h4-5,7-10,13H,6,11-12,14H2,1-3H3.

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

3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.94 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16620585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).