8-fluoro-1-methyl-7H-purin-2-one

C6H5FN4O — CID 122545074

IUPAC8-fluoro-1-methyl-7H-purin-2-one
SMILESCn1cc2[nH]c(F)nc2nc1=O
InChIInChI=1S/C6H5FN4O/c1-11-2-3-4(10-6(11)12)9-5(7)8-3/h2H,1H3,(H,8,9,10,12)
InChIKeyQEWAPSAXXIIVBG-UHFFFAOYSA-N
MW168.13 g/mol
LogP-0.20
Rot. Bonds

About 8-fluoro-1-methyl-7H-purin-2-one

8-fluoro-1-methyl-7H-purin-2-one (PubChem CID 122545074) has the molecular formula C6H5FN4O and a molecular weight of 168.13 g/mol. Its IUPAC name is 8-fluoro-1-methyl-7H-purin-2-one.

Molecular Properties

Compound Name8-fluoro-1-methyl-7H-purin-2-one
PubChem CID122545074
Molecular FormulaC6H5FN4O
Molecular Weight168.13 g/mol
Exact Mass168.04
IUPAC Name8-fluoro-1-methyl-7H-purin-2-one
SMILESCn1cc2[nH]c(F)nc2nc1=O
InChIInChI=1S/C6H5FN4O/c1-11-2-3-4(10-6(11)12)9-5(7)8-3/h2H,1H3,(H,8,9,10,12)
InChIKeyQEWAPSAXXIIVBG-UHFFFAOYSA-N
XLogP-0.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-methyl-7H-purin-2-one?
The IUPAC name of 8-fluoro-1-methyl-7H-purin-2-one (CID 122545074) is 8-fluoro-1-methyl-7H-purin-2-one.
What is the SMILES notation for 8-fluoro-1-methyl-7H-purin-2-one?
The canonical SMILES for 8-fluoro-1-methyl-7H-purin-2-one is Cn1cc2[nH]c(F)nc2nc1=O.
What is the InChIKey of 8-fluoro-1-methyl-7H-purin-2-one?
The InChIKey is QEWAPSAXXIIVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN4O/c1-11-2-3-4(10-6(11)12)9-5(7)8-3/h2H,1H3,(H,8,9,10,12).
What are the key properties of 8-fluoro-1-methyl-7H-purin-2-one?
8-fluoro-1-methyl-7H-purin-2-one has a molecular weight of 168.13 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-methyl-7H-purin-2-one is sourced from PubChem (CID 122545074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).