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

C20H20N4O2 — CID 11046285

IUPAC1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione
SMILESCC(C)Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2/c1-14(2)12-24-19(25)17-18(21-16-10-6-7-11-22(16)17)23(20(24)26)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyOHCQNJXYKBFSGX-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.52
Rot. Bonds4

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

1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione (PubChem CID 11046285) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione
PubChem CID11046285
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione
SMILESCC(C)Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H20N4O2/c1-14(2)12-24-19(25)17-18(21-16-10-6-7-11-22(16)17)23(20(24)26)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyOHCQNJXYKBFSGX-UHFFFAOYSA-N
XLogP2.52
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione (CID 11046285) is 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione is CC(C)Cn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione?
The InChIKey is OHCQNJXYKBFSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14(2)12-24-19(25)17-18(21-16-10-6-7-11-22(16)17)23(20(24)26)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione?
1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione has a molecular weight of 348.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylpropyl)purino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 11046285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).