3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid

C13H11N3O3 — CID 79800410

IUPAC3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ncccn2)cn1
InChIInChI=1S/C13H11N3O3/c17-13(18)5-3-10-2-4-11(8-16-10)19-9-12-14-6-1-7-15-12/h1-8H,9H2,(H,17,18)
InChIKeyKGGPEXGJYBLGRJ-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.55
Rot. Bonds5

About 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid

3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 79800410) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
PubChem CID79800410
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ncccn2)cn1
InChIInChI=1S/C13H11N3O3/c17-13(18)5-3-10-2-4-11(8-16-10)19-9-12-14-6-1-7-15-12/h1-8H,9H2,(H,17,18)
InChIKeyKGGPEXGJYBLGRJ-UHFFFAOYSA-N
XLogP1.55
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
(E)-3-[5-(1,3-thiazol-5-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 112641188
3-[5-[(5-bromothiophen-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799402
3-[5-(3-methylbut-2-enoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800498
3-[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 79800146
(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid
CID 175184878
(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 114850433
3-[5-[4-(methylamino)-4-oxobutoxy]-2-pyridinyl]prop-2-enoic acid
CID 79799581
3-[5-(2-butoxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800497
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491

Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid (CID 79800410) is 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCc2ncccn2)cn1.
What is the InChIKey of 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is KGGPEXGJYBLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13(18)5-3-10-2-4-11(8-16-10)19-9-12-14-6-1-7-15-12/h1-8H,9H2,(H,17,18).
What are the key properties of 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid?
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79800410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).