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

C22H20ClN5O2 — CID 3714119

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

3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3714119) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3714119
• Molecular Formula: C22H20ClN5O2
• Molecular Weight: 421.89 g/mol
• Exact Mass: 421.13
• IUPAC Name: 3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClN5O2/c1-25-19-18(20(29)28(22(25)30)14-15-6-3-2-4-7-15)27-13-5-12-26(21(27)24-19)17-10-8-16(23)9-11-17/h2-4,6-11H,5,12-14H2,1H3
• InChIKey: BWUKOWZQNRFMEC-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.89
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3714119) is 3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1.

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

The InChIKey is BWUKOWZQNRFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-25-19-18(20(29)28(22(25)30)14-15-6-3-2-4-7-15)27-13-5-12-26(21(27)24-19)17-10-8-16(23)9-11-17/h2-4,6-11H,5,12-14H2,1H3.

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

3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 421.89 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3714119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).