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

C24H24ClN5O2 — CID 41004171

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

(7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41004171) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is (7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41004171
• Molecular Formula: C24H24ClN5O2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.16
• IUPAC Name: (7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1
• InChI: InChI=1S/C24H24ClN5O2/c1-16-12-28(14-17-8-4-3-5-9-17)23-26-21-20(29(23)13-16)22(31)30(24(32)27(21)2)15-18-10-6-7-11-19(18)25/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1
• InChIKey: XGQBCYLSQKHQJF-MRXNPFEDSA-N
• XLogP: 3.25
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41004171) is (7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1.

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

The InChIKey is XGQBCYLSQKHQJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-16-12-28(14-17-8-4-3-5-9-17)23-26-21-20(29(23)13-16)22(31)30(24(32)27(21)2)15-18-10-6-7-11-19(18)25/h3-11,16H,12-15H2,1-2H3/t16-/m1/s1.

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

(7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.94 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41004171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).