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

C25H27N5O3 — CID 51464581

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

(7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51464581) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 51464581
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: (7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C
• InChI: InChI=1S/C25H27N5O3/c1-16-13-28(19-11-7-8-12-20(19)33-4)24-26-22-21(29(24)14-16)23(31)30(25(32)27(22)3)15-18-10-6-5-9-17(18)2/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
• InChIKey: RVUFKSWCPMFRLI-MRXNPFEDSA-N
• XLogP: 3.05
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51464581) is (7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C.

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

The InChIKey is RVUFKSWCPMFRLI-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-13-28(19-11-7-8-12-20(19)33-4)24-26-22-21(29(24)14-16)23(31)30(25(32)27(22)3)15-18-10-6-5-9-17(18)2/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1.

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

(7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 445.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-9-(2-methoxyphenyl)-1,7-dimethyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51464581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).