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

C23H28ClN5O2 — CID 16626454

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

3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626454) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16626454
• Molecular Formula: C23H28ClN5O2
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.19
• IUPAC Name: 3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1
• InChI: InChI=1S/C23H28ClN5O2/c1-15-12-27(18-9-4-3-5-10-18)22-25-20-19(28(22)13-15)21(30)29(23(31)26(20)2)14-16-7-6-8-17(24)11-16/h6-8,11,15,18H,3-5,9-10,12-14H2,1-2H3
• InChIKey: DUOIVKAANXHRDI-UHFFFAOYSA-N
• XLogP: 3.39
• 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	441.96
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626454) is 3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1.

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

The InChIKey is DUOIVKAANXHRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-15-12-27(18-9-4-3-5-10-18)22-25-20-19(28(22)13-15)21(30)29(23(31)26(20)2)14-16-7-6-8-17(24)11-16/h6-8,11,15,18H,3-5,9-10,12-14H2,1-2H3.

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

3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 441.96 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).