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

C23H30N6O3 — CID 664829

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

9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 664829) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 664829
• Molecular Formula: C23H30N6O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.24
• IUPAC Name: 9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1
• InChI: InChI=1S/C23H30N6O3/c1-3-17-5-7-18(8-6-17)27-9-4-10-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)12-11-26-13-15-32-16-14-26/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: WORCQUCGSZZHTE-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 77.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 664829) is 9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1.

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

The InChIKey is WORCQUCGSZZHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-3-17-5-7-18(8-6-17)27-9-4-10-28-19-20(24-22(27)28)25(2)23(31)29(21(19)30)12-11-26-13-15-32-16-14-26/h5-8H,3-4,9-16H2,1-2H3.

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

9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 438.53 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 664829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).