(E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid

C13H11N3O2 — CID 82544200

IUPAC(E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cncc(-c2cncnc2)c1
InChIInChI=1S/C13H11N3O2/c1-9(2-13(17)18)10-3-11(5-14-4-10)12-6-15-8-16-7-12/h2-8H,1H3,(H,17,18)/b9-2+
InChIKeyYVBJZJJCLOPTTM-XNWCZRBMSA-N
MW241.25 g/mol
LogP2.03
Rot. Bonds3

About (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid

(E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid (PubChem CID 82544200) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid
PubChem CID82544200
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name(E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cncc(-c2cncnc2)c1
InChIInChI=1S/C13H11N3O2/c1-9(2-13(17)18)10-3-11(5-14-4-10)12-6-15-8-16-7-12/h2-8H,1H3,(H,17,18)/b9-2+
InChIKeyYVBJZJJCLOPTTM-XNWCZRBMSA-N
XLogP2.03
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid?
The IUPAC name of (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid (CID 82544200) is (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid is C/C(=C\C(=O)O)c1cncc(-c2cncnc2)c1.
What is the InChIKey of (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid?
The InChIKey is YVBJZJJCLOPTTM-XNWCZRBMSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-9(2-13(17)18)10-3-11(5-14-4-10)12-6-15-8-16-7-12/h2-8H,1H3,(H,17,18)/b9-2+.
What are the key properties of (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid?
(E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid has a molecular weight of 241.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoic acid is sourced from PubChem (CID 82544200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).