3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid

C13H13N3O3 — CID 98039259

IUPAC3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2ncccn2)c1
InChIInChI=1S/C13H13N3O3/c17-12(18)10-3-1-4-11(9-10)19-8-7-16-13-14-5-2-6-15-13/h1-6,9H,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyAVNRZRHBHNSKGR-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.67
Rot. Bonds6

About 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid

3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid (PubChem CID 98039259) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
PubChem CID98039259
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNc2ncccn2)c1
InChIInChI=1S/C13H13N3O3/c17-12(18)10-3-1-4-11(9-10)19-8-7-16-13-14-5-2-6-15-13/h1-6,9H,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyAVNRZRHBHNSKGR-UHFFFAOYSA-N
XLogP1.67
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-iodoanilino)ethoxy]benzoic acid
CID 103236759
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid
CID 135118397
3-[2-(4-bromoanilino)ethoxy]benzoic acid
CID 103234418
3-[2-(3-fluoroanilino)ethoxy]benzoic acid
CID 103234227
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
3-[2-(2-bromo-3-chloroanilino)ethoxy]benzoic acid
CID 103480477
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid (CID 98039259) is 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid is O=C(O)c1cccc(OCCNc2ncccn2)c1.
What is the InChIKey of 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid?
The InChIKey is AVNRZRHBHNSKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(18)10-3-1-4-11(9-10)19-8-7-16-13-14-5-2-6-15-13/h1-6,9H,7-8H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid?
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 98039259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).