9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C26H27N5O3 — CID 16626389

About 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626389) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16626389
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1
• InChI: InChI=1S/C26H27N5O3/c1-3-34-21-14-12-20(13-15-21)29-17-8-18-30-22-23(27-25(29)30)28(2)26(33)31(24(22)32)16-7-11-19-9-5-4-6-10-19/h4-7,9-15H,3,8,16-18H2,1-2H3/b11-7+
• InChIKey: WPXXCXNVTHLTTK-YRNVUSSQSA-N
• XLogP: 3.55
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626389) is 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1.

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

The InChIKey is WPXXCXNVTHLTTK-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-34-21-14-12-20(13-15-21)29-17-8-18-30-22-23(27-25(29)30)28(2)26(33)31(24(22)32)16-7-11-19-9-5-4-6-10-19/h4-7,9-15H,3,8,16-18H2,1-2H3/b11-7+.

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

9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 457.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethoxyphenyl)-1-methyl-3-[(E)-3-phenylprop-2-enyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).