1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C24H23N5O3 — CID 16589490

About 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16589490) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16589490
• Molecular Formula: C24H23N5O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.18
• IUPAC Name: 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC1CN(c2ccccc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2C1
• InChI: InChI=1S/C24H23N5O3/c1-16-13-27(18-11-7-4-8-12-18)23-25-21-20(28(23)14-16)22(31)29(24(32)26(21)2)15-19(30)17-9-5-3-6-10-17/h3-12,16H,13-15H2,1-2H3
• InChIKey: CKWPINCADXYOSJ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 82.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16589490) is 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2ccccc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2C1.

What is the InChIKey of 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is CKWPINCADXYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-16-13-27(18-11-7-4-8-12-18)23-25-21-20(28(23)14-16)22(31)29(24(32)26(21)2)15-19(30)17-9-5-3-6-10-17/h3-12,16H,13-15H2,1-2H3.

What are the key properties of 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 429.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-dimethyl-3-phenacyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16589490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).