(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C26H29N5O3 — CID 51453454

About (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51453454) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 51453454
• Molecular Formula: C26H29N5O3
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.23
• IUPAC Name: (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1
• InChI: InChI=1S/C26H29N5O3/c1-16-6-7-18(3)19(12-16)15-31-24(32)22-23(28(4)26(31)33)27-25-29(13-17(2)14-30(22)25)20-8-10-21(34-5)11-9-20/h6-12,17H,13-15H2,1-5H3/t17-/m1/s1
• InChIKey: ATTLUMNTJNZHLW-QGZVFWFLSA-N
• XLogP: 3.36
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51453454) is (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1.

What is the InChIKey of (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is ATTLUMNTJNZHLW-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-16-6-7-18(3)19(12-16)15-31-24(32)22-23(28(4)26(31)33)27-25-29(13-17(2)14-30(22)25)20-8-10-21(34-5)11-9-20/h6-12,17H,13-15H2,1-5H3/t17-/m1/s1.

What are the key properties of (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 459.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51453454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).