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

C24H24FN5O3 — CID 4906537

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

3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4906537) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 4906537
• Molecular Formula: C24H24FN5O3
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.19
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccccc1N1CC(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C
• InChI: InChI=1S/C24H24FN5O3/c1-15-12-28(18-10-6-7-11-19(18)33-3)23-26-21-20(29(23)13-15)22(31)30(24(32)27(21)2)14-16-8-4-5-9-17(16)25/h4-11,15H,12-14H2,1-3H3
• InChIKey: FLXKLBQAJWZIQB-UHFFFAOYSA-N
• XLogP: 2.88
• 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	449.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4906537) is 3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccccc1N1CC(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C.

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

The InChIKey is FLXKLBQAJWZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15-12-28(18-10-6-7-11-19(18)33-3)23-26-21-20(29(23)13-15)22(31)30(24(32)27(21)2)14-16-8-4-5-9-17(16)25/h4-11,15H,12-14H2,1-3H3.

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

3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 449.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl]-9-(2-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4906537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).