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

C20H24ClN5O2 — CID 16623990

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

9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16623990) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16623990
• Molecular Formula: C20H24ClN5O2
• Molecular Weight: 401.90 g/mol
• Exact Mass: 401.16
• IUPAC Name: 9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC(C)CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O
• InChI: InChI=1S/C20H24ClN5O2/c1-13(2)8-11-26-18(27)16-17(23(3)20(26)28)22-19-24(9-5-10-25(16)19)15-7-4-6-14(21)12-15/h4,6-7,12-13H,5,8-11H2,1-3H3
• InChIKey: ZSNFQWRSYSBRDX-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.90
LogP ≤ 5	3.14
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-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16623990) is 9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-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-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC(C)CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O.

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

The InChIKey is ZSNFQWRSYSBRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-13(2)8-11-26-18(27)16-17(23(3)20(26)28)22-19-24(9-5-10-25(16)19)15-7-4-6-14(21)12-15/h4,6-7,12-13H,5,8-11H2,1-3H3.

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

9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 401.90 g/mol, XLogP of 3.14, 4 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-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16623990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).