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

C25H27N5O4 — CID 41106423

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

(7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106423) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41106423
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: (7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1
• InChI: InChI=1S/C25H27N5O4/c1-16-13-28(19-11-10-18(33-3)12-20(19)34-4)24-26-22-21(29(24)14-16)23(31)30(25(32)27(22)2)15-17-8-6-5-7-9-17/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
• InChIKey: WVSFRYDFWSMYQO-MRXNPFEDSA-N
• XLogP: 2.75
• TPSA: 83.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106423) is (7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)c(OC)c1.

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

The InChIKey is WVSFRYDFWSMYQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16-13-28(19-11-10-18(33-3)12-20(19)34-4)24-26-22-21(29(24)14-16)23(31)30(25(32)27(22)2)15-17-8-6-5-7-9-17/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1.

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

(7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 461.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-benzyl-9-(2,4-dimethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).