2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one

C12H10FN5O — CID 136843668

IUPAC2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one
SMILESCc1cc(F)cc(-c2nc3nc(N)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C12H10FN5O/c1-5-2-6(4-7(13)3-5)9-15-8-10(16-9)17-12(14)18-11(8)19/h2-4H,1H3,(H4,14,15,16,17,18,19)
InChIKeyLHUVSONQNYJFRX-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.34
Rot. Bonds1

About 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one

2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one (PubChem CID 136843668) has the molecular formula C12H10FN5O and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one
PubChem CID136843668
Molecular FormulaC12H10FN5O
Molecular Weight259.24 g/mol
Exact Mass259.09
IUPAC Name2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one
SMILESCc1cc(F)cc(-c2nc3nc(N)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C12H10FN5O/c1-5-2-6(4-7(13)3-5)9-15-8-10(16-9)17-12(14)18-11(8)19/h2-4H,1H3,(H4,14,15,16,17,18,19)
InChIKeyLHUVSONQNYJFRX-UHFFFAOYSA-N
XLogP1.34
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-8-(2-fluoro-4-hydroxyphenyl)-1,7-dihydropurin-6-one
CID 136751601
2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one
CID 136790568
2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one
CID 136766848
2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one
CID 136829863
2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one
CID 136903813
8-(3,5-dimethylphenyl)-7H-purin-6-amine
CID 114608308
2-amino-8-(1H-azepin-2-yl)-1,7-dihydropurin-6-one
CID 174490045
6-fluoro-2-(3-fluoro-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 103436169
2-(3-fluoro-5-hydroxyphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 137000727
2-(3,5-difluorophenyl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821482
2-(3-bromo-5-fluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 66424216
2-(3-fluoro-5-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475058

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one (CID 136843668) is 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one is Cc1cc(F)cc(-c2nc3nc(N)[nH]c(=O)c3[nH]2)c1.
What is the InChIKey of 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one?
The InChIKey is LHUVSONQNYJFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O/c1-5-2-6(4-7(13)3-5)9-15-8-10(16-9)17-12(14)18-11(8)19/h2-4H,1H3,(H4,14,15,16,17,18,19).
What are the key properties of 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one?
2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one has a molecular weight of 259.24 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136843668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).