1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione

C24H20N4O3 — CID 11047906

IUPAC1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc4ccccn43)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H20N4O3/c1-31-19-12-10-18(11-13-19)16-28-23(29)21-22(25-20-9-5-6-14-26(20)21)27(24(28)30)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyRLTXMMRGUODGAP-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.92
Rot. Bonds5

About 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione

1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione (PubChem CID 11047906) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
PubChem CID11047906
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc4ccccn43)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C24H20N4O3/c1-31-19-12-10-18(11-13-19)16-28-23(29)21-22(25-20-9-5-6-14-26(20)21)27(24(28)30)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyRLTXMMRGUODGAP-UHFFFAOYSA-N
XLogP2.92
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione (CID 11047906) is 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione is COc1ccc(Cn2c(=O)c3c(nc4ccccn43)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
The InChIKey is RLTXMMRGUODGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-31-19-12-10-18(11-13-19)16-28-23(29)21-22(25-20-9-5-6-14-26(20)21)27(24(28)30)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3.
What are the key properties of 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione?
1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione has a molecular weight of 412.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 11047906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).