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

C22H23N5O3 — CID 4209050

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

9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4209050) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 4209050
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccco3)n(C)c2=O)c1
• InChI: InChI=1S/C22H23N5O3/c1-15-6-3-7-16(12-15)13-27-20(28)18-19(24(2)22(27)29)23-21-25(9-5-10-26(18)21)14-17-8-4-11-30-17/h3-4,6-8,11-12H,5,9-10,13-14H2,1-2H3
• InChIKey: AQCFSAWWSYNYNV-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 78.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4209050) is 9-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccco3)n(C)c2=O)c1.

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

The InChIKey is AQCFSAWWSYNYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-15-6-3-7-16(12-15)13-27-20(28)18-19(24(2)22(27)29)23-21-25(9-5-10-26(18)21)14-17-8-4-11-30-17/h3-4,6-8,11-12H,5,9-10,13-14H2,1-2H3.

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

9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 405.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4209050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).