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

C18H20FN5O2 — CID 155531112

IUPAC8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCc2cccc(F)c2)C3)n(C)c1=O
InChIInChI=1S/C18H20FN5O2/c1-21-16-15(17(25)22(2)18(21)26)24-9-8-23(11-14(24)20-16)7-6-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3
InChIKeyHVBUYIGVXXNFEK-UHFFFAOYSA-N
MW357.39 g/mol
LogP0.63
Rot. Bonds3

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

8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155531112) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155531112
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(CCc2cccc(F)c2)C3)n(C)c1=O
InChIInChI=1S/C18H20FN5O2/c1-21-16-15(17(25)22(2)18(21)26)24-9-8-23(11-14(24)20-16)7-6-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3
InChIKeyHVBUYIGVXXNFEK-UHFFFAOYSA-N
XLogP0.63
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155531112) is 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(F)c2)C3)n(C)c1=O.
What is the InChIKey of 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is HVBUYIGVXXNFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-21-16-15(17(25)22(2)18(21)26)24-9-8-23(11-14(24)20-16)7-6-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 357.39 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-fluorophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155531112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).