1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione

C18H16N4O2 — CID 11056301

IUPAC1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione
SMILESCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H16N4O2/c1-2-20-17(23)15-16(19-14-10-6-7-11-21(14)15)22(18(20)24)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyYEHUFKUQNJXVNS-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.88
Rot. Bonds3

About 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione

1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione (PubChem CID 11056301) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione
PubChem CID11056301
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione
SMILESCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H16N4O2/c1-2-20-17(23)15-16(19-14-10-6-7-11-21(14)15)22(18(20)24)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyYEHUFKUQNJXVNS-UHFFFAOYSA-N
XLogP1.88
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione (CID 11056301) is 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione is CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione?
The InChIKey is YEHUFKUQNJXVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-20-17(23)15-16(19-14-10-6-7-11-21(14)15)22(18(20)24)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione?
1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione has a molecular weight of 320.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethylpurino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 11056301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).