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

C25H27N5O2 — CID 40929695

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

(7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40929695) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40929695
• Molecular Formula: C25H27N5O2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.22
• IUPAC Name: (7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1C
• InChI: InChI=1S/C25H27N5O2/c1-16-13-28(20-11-10-17(2)18(3)12-20)24-26-22-21(29(24)14-16)23(31)30(25(32)27(22)4)15-19-8-6-5-7-9-19/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
• InChIKey: ZJOLNYFVNILKTD-MRXNPFEDSA-N
• XLogP: 3.35
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40929695) is (7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1C.

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

The InChIKey is ZJOLNYFVNILKTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16-13-28(20-11-10-17(2)18(3)12-20)24-26-22-21(29(24)14-16)23(31)30(25(32)27(22)4)15-19-8-6-5-7-9-19/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1.

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

(7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-benzyl-9-(3,4-dimethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40929695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).