9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C25H27N5O3 — CID 16811682

About 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16811682) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16811682
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: COc1ccc(C)cc1N1CCCn2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C
• InChI: InChI=1S/C25H27N5O3/c1-16-10-11-20(33-4)19(14-16)28-12-7-13-29-21-22(26-24(28)29)27(3)25(32)30(23(21)31)15-18-9-6-5-8-17(18)2/h5-6,8-11,14H,7,12-13,15H2,1-4H3
• InChIKey: BBQNTHNCSVNDOE-UHFFFAOYSA-N
• XLogP: 3.11
• 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	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16811682) is 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(C)cc1N1CCCn2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C.

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

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

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

9-(2-methoxy-5-methylphenyl)-1-methyl-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 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-methoxy-5-methylphenyl)-1-methyl-3-[(2-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16811682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).