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

C27H31N5O2 — CID 40907005

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

(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 40907005) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-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-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 40907005
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cc(C)ccc3C)c(=O)n2C)cc1
• InChI: InChI=1S/C27H31N5O2/c1-6-20-9-11-22(12-10-20)30-14-18(3)15-31-23-24(28-26(30)31)29(5)27(34)32(25(23)33)16-21-13-17(2)7-8-19(21)4/h7-13,18H,6,14-16H2,1-5H3/t18-/m1/s1
• InChIKey: GOHCKOIWBZEZED-GOSISDBHSA-N
• XLogP: 3.91
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-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-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 40907005) is (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCc1ccc(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-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is GOHCKOIWBZEZED-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-6-20-9-11-22(12-10-20)30-14-18(3)15-31-23-24(28-26(30)31)29(5)27(34)32(25(23)33)16-21-13-17(2)7-8-19(21)4/h7-13,18H,6,14-16H2,1-5H3/t18-/m1/s1.

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

(7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 457.58 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 40907005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).