(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C26H29N5O2 — CID 40892768

About (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40892768) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40892768
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1C
• InChI: InChI=1S/C26H29N5O2/c1-17-15-30(21-11-10-18(2)19(3)14-21)25-27-23-22(31(25)16-17)24(32)29(26(33)28(23)4)13-12-20-8-6-5-7-9-20/h5-11,14,17H,12-13,15-16H2,1-4H3/t17-/m1/s1
• InChIKey: YEOQIIULOSKCDF-QGZVFWFLSA-N
• XLogP: 3.54
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40892768) is (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1C.

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

The InChIKey is YEOQIIULOSKCDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17-15-30(21-11-10-18(2)19(3)14-21)25-27-23-22(31(25)16-17)24(32)29(26(33)28(23)4)13-12-20-8-6-5-7-9-20/h5-11,14,17H,12-13,15-16H2,1-4H3/t17-/m1/s1.

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

(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 443.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40892768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).