4-methyl-2-(7H-purin-6-yloxy)benzoic acid

C13H10N4O3 — CID 61395763

IUPAC4-methyl-2-(7H-purin-6-yloxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H10N4O3/c1-7-2-3-8(13(18)19)9(4-7)20-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyUDWDESWVNGOWDR-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.15
Rot. Bonds3

About 4-methyl-2-(7H-purin-6-yloxy)benzoic acid

4-methyl-2-(7H-purin-6-yloxy)benzoic acid (PubChem CID 61395763) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-methyl-2-(7H-purin-6-yloxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(7H-purin-6-yloxy)benzoic acid
PubChem CID61395763
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name4-methyl-2-(7H-purin-6-yloxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H10N4O3/c1-7-2-3-8(13(18)19)9(4-7)20-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,18,19)(H,14,15,16,17)
InChIKeyUDWDESWVNGOWDR-UHFFFAOYSA-N
XLogP2.15
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-fluoro-6-methylpyrimidin-4-yl)oxy-4-methylbenzoic acid
CID 114045786
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid
CID 114585672
4-methyl-2-pyrimidin-2-yloxybenzoic acid
CID 61395843
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
2-furo[3,2-c]pyridin-4-yloxy-4-methylbenzoic acid
CID 106535487
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-(3-chlorophenoxy)-4-methylbenzoic acid
CID 55107381
2,5-difluoro-4-(7H-purin-6-yloxy)aniline
CID 63598478
2-[(5-bromo-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61395820
7H-purin-6-yl 2-aminoacetate
CID 54229916
2-(dimethylaminooxy)-4-methylbenzoic acid
CID 89183969

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(7H-purin-6-yloxy)benzoic acid?
The IUPAC name of 4-methyl-2-(7H-purin-6-yloxy)benzoic acid (CID 61395763) is 4-methyl-2-(7H-purin-6-yloxy)benzoic acid.
What is the SMILES notation for 4-methyl-2-(7H-purin-6-yloxy)benzoic acid?
The canonical SMILES for 4-methyl-2-(7H-purin-6-yloxy)benzoic acid is Cc1ccc(C(=O)O)c(Oc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 4-methyl-2-(7H-purin-6-yloxy)benzoic acid?
The InChIKey is UDWDESWVNGOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-7-2-3-8(13(18)19)9(4-7)20-12-10-11(15-5-14-10)16-6-17-12/h2-6H,1H3,(H,18,19)(H,14,15,16,17).
What are the key properties of 4-methyl-2-(7H-purin-6-yloxy)benzoic acid?
4-methyl-2-(7H-purin-6-yloxy)benzoic acid has a molecular weight of 270.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(7H-purin-6-yloxy)benzoic acid is sourced from PubChem (CID 61395763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).