3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid

C12H9N3O2 — CID 129285754

IUPAC3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cccnc1)c1cncnc1
InChIInChI=1S/C12H9N3O2/c16-12(17)11(10-6-14-8-15-7-10)4-9-2-1-3-13-5-9/h1-8H,(H,16,17)
InChIKeyCXOXAFPVOGLPJD-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.50
Rot. Bonds3

About 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid

3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid (PubChem CID 129285754) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid
PubChem CID129285754
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cccnc1)c1cncnc1
InChIInChI=1S/C12H9N3O2/c16-12(17)11(10-6-14-8-15-7-10)4-9-2-1-3-13-5-9/h1-8H,(H,16,17)
InChIKeyCXOXAFPVOGLPJD-UHFFFAOYSA-N
XLogP1.50
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-pyridin-3-yl-2-thiophen-3-ylprop-2-enoic acid
CID 139757336
(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 21094111
(Z)-2-(4-methoxy-3-methylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956228
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-pyridin-3-ylprop-2-enoic acid
CID 88706336
3-[(Z)-2-fluoro-2-phenylethenyl]pyridine
CID 141385895
(Z)-2-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 83956223
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
3-naphthalen-1-yl-2-pyridin-3-ylprop-2-enoic acid
CID 54298890
(2Z)-4-methyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanoic acid
CID 69453243
(NZ)-N-[(E)-3-phenyl-4-pyridin-3-ylbut-3-en-2-ylidene]hydroxylamine
CID 101384779
3-(4-bromophenyl)-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-one
CID 69433515

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid?
The IUPAC name of 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid (CID 129285754) is 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid.
What is the SMILES notation for 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid?
The canonical SMILES for 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid is O=C(O)C(=Cc1cccnc1)c1cncnc1.
What is the InChIKey of 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid?
The InChIKey is CXOXAFPVOGLPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-12(17)11(10-6-14-8-15-7-10)4-9-2-1-3-13-5-9/h1-8H,(H,16,17).
What are the key properties of 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid?
3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid has a molecular weight of 227.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-pyrimidin-5-ylprop-2-enoic acid is sourced from PubChem (CID 129285754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).