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

C22H27BrN6O2 — CID 16604792

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

9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16604792) has the molecular formula C22H27BrN6O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16604792
• Molecular Formula: C22H27BrN6O2
• Molecular Weight: 487.40 g/mol
• Exact Mass: 486.14
• IUPAC Name: 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCN2CCCCC2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1
• InChI: InChI=1S/C22H27BrN6O2/c1-25-19-18(20(30)29(22(25)31)15-14-26-10-3-2-4-11-26)28-13-5-12-27(21(28)24-19)17-8-6-16(23)7-9-17/h6-9H,2-5,10-15H2,1H3
• InChIKey: GSCIKYGCUBBIPA-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 68.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16604792) is 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)n(CCN2CCCCC2)c(=O)c2c1nc1n2CCCN1c1ccc(Br)cc1.

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

The InChIKey is GSCIKYGCUBBIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O2/c1-25-19-18(20(30)29(22(25)31)15-14-26-10-3-2-4-11-26)28-13-5-12-27(21(28)24-19)17-8-6-16(23)7-9-17/h6-9H,2-5,10-15H2,1H3.

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

9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 487.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16604792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).