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

C23H22BrN5O2 — CID 16626663

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

3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626663) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16626663
• Molecular Formula: C23H22BrN5O2
• Molecular Weight: 480.37 g/mol
• Exact Mass: 479.10
• IUPAC Name: 3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1
• InChI: InChI=1S/C23H22BrN5O2/c1-15-12-27(18-6-4-3-5-7-18)22-25-20-19(28(22)13-15)21(30)29(23(31)26(20)2)14-16-8-10-17(24)11-9-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: JMWYXGUUPQTKRW-UHFFFAOYSA-N
• XLogP: 3.50
• 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	480.37
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626663) is 3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C1.

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

The InChIKey is JMWYXGUUPQTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-15-12-27(18-6-4-3-5-7-18)22-25-20-19(28(22)13-15)21(30)29(23(31)26(20)2)14-16-8-10-17(24)11-9-16/h3-11,15H,12-14H2,1-2H3.

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

3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 480.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).