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

C23H30N6O4 — CID 666914

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

9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 666914) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 666914
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: 9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1
• InChI: InChI=1S/C23H30N6O4/c1-16-14-28(17-5-4-6-18(13-17)32-3)22-24-20-19(29(22)15-16)21(30)27(23(31)25(20)2)8-7-26-9-11-33-12-10-26/h4-6,13,16H,7-12,14-15H2,1-3H3
• InChIKey: CVSSLUCDGJDGHX-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 86.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 666914) is 9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1.

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

The InChIKey is CVSSLUCDGJDGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-16-14-28(17-5-4-6-18(13-17)32-3)22-24-20-19(29(22)15-16)21(30)27(23(31)25(20)2)8-7-26-9-11-33-12-10-26/h4-6,13,16H,7-12,14-15H2,1-3H3.

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

9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 454.53 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methoxyphenyl)-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 666914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).