5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine

C13H11N3 — CID 87145403

IUPAC5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine
SMILESC(/C=C/c1ccccn1)=C\c1cncnc1
InChIInChI=1S/C13H11N3/c1(5-12-9-14-11-15-10-12)2-6-13-7-3-4-8-16-13/h1-11H/b5-1+,6-2+
InChIKeyMMRVPKUVOLKQMX-IJIVKGSJSA-N
MW209.25 g/mol
LogP2.60
Rot. Bonds3

About 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine

5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine (PubChem CID 87145403) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine.

Molecular Properties

Compound Name5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine
PubChem CID87145403
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine
SMILESC(/C=C/c1ccccn1)=C\c1cncnc1
InChIInChI=1S/C13H11N3/c1(5-12-9-14-11-15-10-12)2-6-13-7-3-4-8-16-13/h1-11H/b5-1+,6-2+
InChIKeyMMRVPKUVOLKQMX-IJIVKGSJSA-N
XLogP2.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-pyridin-2-ylpenta-2,4-dienal
CID 87959329
2-(2-pyridin-2-ylethenyl)pyridine
CID 161029843
2-(4-naphthalen-2-ylbuta-1,3-dienyl)pyridine
CID 90870778
5-methyl-2-(4-pyridin-2-ylbuta-1,3-dienyl)pyridine
CID 91023866
2-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyridine
CID 87145440
(3Z)-4-pyridin-2-ylbuta-1,3-dien-1-one
CID 45079584
2-[2-[3,5-bis(2-pyridin-2-ylethenyl)phenyl]ethenyl]pyridine
CID 5076981
2-(2-phenylethenyl)pyridine;pyridine
CID 174553806
7-(4-pyridin-2-ylbuta-1,3-dienyl)imidazo[1,2-a]pyridine
CID 90750973
2-(4-pyridin-2-ylbuta-1,3-dienyl)quinoline
CID 91436844
3-(6-pyridin-2-ylhexa-1,3,5-trienyl)-1,2-oxazole
CID 91533695
(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
CID 127039581

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine?
The IUPAC name of 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine (CID 87145403) is 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine.
What is the SMILES notation for 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine?
The canonical SMILES for 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine is C(/C=C/c1ccccn1)=C\c1cncnc1.
What is the InChIKey of 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine?
The InChIKey is MMRVPKUVOLKQMX-IJIVKGSJSA-N. The full InChI is InChI=1S/C13H11N3/c1(5-12-9-14-11-15-10-12)2-6-13-7-3-4-8-16-13/h1-11H/b5-1+,6-2+.
What are the key properties of 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine?
5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine has a molecular weight of 209.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]pyrimidine is sourced from PubChem (CID 87145403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).