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

C24H24ClN5O2 — CID 41106363

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

(7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106363) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is (7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41106363
• Molecular Formula: C24H24ClN5O2
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.16
• IUPAC Name: (7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CCc4ccccc4)c(=O)n3C)n2C1
• InChI: InChI=1S/C24H24ClN5O2/c1-16-14-29(19-10-6-9-18(25)13-19)23-26-21-20(30(23)15-16)22(31)28(24(32)27(21)2)12-11-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3/t16-/m1/s1
• InChIKey: KQLGBPORVIGUKN-MRXNPFEDSA-N
• XLogP: 3.58
• 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	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106363) is (7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(CCc4ccccc4)c(=O)n3C)n2C1.

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

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

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

(7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.94 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-(3-chlorophenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).