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

C25H25Cl2N5O2 — CID 3881464

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

3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3881464) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 3881464
• Molecular Formula: C25H25Cl2N5O2
• Molecular Weight: 498.41 g/mol
• Exact Mass: 497.14
• IUPAC Name: 3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1
• InChI: InChI=1S/C25H25Cl2N5O2/c1-4-16-5-9-19(10-6-16)30-12-15(2)13-31-21-22(28-24(30)31)29(3)25(34)32(23(21)33)14-17-7-8-18(26)11-20(17)27/h5-11,15H,4,12-14H2,1-3H3
• InChIKey: SOCSPAGBVFYIST-UHFFFAOYSA-N
• XLogP: 4.60
• 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	498.41
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3881464) is 3-[(2,4-dichlorophenyl)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 3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1.

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

The InChIKey is SOCSPAGBVFYIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-4-16-5-9-19(10-6-16)30-12-15(2)13-31-21-22(28-24(30)31)29(3)25(34)32(23(21)33)14-17-7-8-18(26)11-20(17)27/h5-11,15H,4,12-14H2,1-3H3.

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

3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 498.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3881464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).