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

C23H22ClN5O2 — CID 16623996

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

9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16623996) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16623996
• Molecular Formula: C23H22ClN5O2
• Molecular Weight: 435.92 g/mol
• Exact Mass: 435.15
• IUPAC Name: 9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4c3cccc(Cl)c3)n(C)c2=O)c1
• InChI: InChI=1S/C23H22ClN5O2/c1-15-6-3-7-16(12-15)14-29-21(30)19-20(26(2)23(29)31)25-22-27(10-5-11-28(19)22)18-9-4-8-17(24)13-18/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
• InChIKey: JWDVVIUQFSCZHY-UHFFFAOYSA-N
• XLogP: 3.45
• 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	435.92
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16623996) is 9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4c3cccc(Cl)c3)n(C)c2=O)c1.

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

The InChIKey is JWDVVIUQFSCZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-15-6-3-7-16(12-15)14-29-21(30)19-20(26(2)23(29)31)25-22-27(10-5-11-28(19)22)18-9-4-8-17(24)13-18/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.

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

9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 435.92 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-chlorophenyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16623996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).