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

C22H29N5O2 — CID 4601682

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

1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4601682) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 4601682
• Molecular Formula: C22H29N5O2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.23
• IUPAC Name: 1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC(C)CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
• InChI: InChI=1S/C22H29N5O2/c1-16(2)10-15-27-20(28)18-19(24(3)22(27)29)23-21-25(12-7-13-26(18)21)14-11-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3
• InChIKey: BFNFAGPSCUCHEE-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4601682) is 1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC(C)CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O.

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

The InChIKey is BFNFAGPSCUCHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16(2)10-15-27-20(28)18-19(24(3)22(27)29)23-21-25(12-7-13-26(18)21)14-11-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3.

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

1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 395.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-(3-methylbutyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4601682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).