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

C16H16FN5O2 — CID 155553697

IUPAC8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(c2cccc(F)c2)C3)n(C)c1=O
InChIInChI=1S/C16H16FN5O2/c1-19-14-13(15(23)20(2)16(19)24)22-7-6-21(9-12(22)18-14)11-5-3-4-10(17)8-11/h3-5,8H,6-7,9H2,1-2H3
InChIKeyKQGRGPHKPWPGOV-UHFFFAOYSA-N
MW329.34 g/mol
LogP0.59
Rot. Bonds1

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

8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155553697) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155553697
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(c2cccc(F)c2)C3)n(C)c1=O
InChIInChI=1S/C16H16FN5O2/c1-19-14-13(15(23)20(2)16(19)24)22-7-6-21(9-12(22)18-14)11-5-3-4-10(17)8-11/h3-5,8H,6-7,9H2,1-2H3
InChIKeyKQGRGPHKPWPGOV-UHFFFAOYSA-N
XLogP0.59
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155553697) is 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(c2cccc(F)c2)C3)n(C)c1=O.
What is the InChIKey of 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is KQGRGPHKPWPGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-19-14-13(15(23)20(2)16(19)24)22-7-6-21(9-12(22)18-14)11-5-3-4-10(17)8-11/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 329.34 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155553697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).