2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid

Name: 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₃N₃O₂ — CID 154330599

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid

SMILESCC=CC=C(C(=O)O)c1ccc(-c2ncc(C#N)cn2)cc1

InChIInChI=1S/C17H13N3O2/c1-2-3-4-15(17(21)22)13-5-7-14(8-6-13)16-19-10-12(9-18)11-20-16/h2-8,10-11H,1H3,(H,21,22)

InChIKeyBZJOIYIHSGWBFL-UHFFFAOYSA-N

MW291.31 g/mol

LogP3.06

Rot. Bonds4

About 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid

2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid (PubChem CID 154330599) has the molecular formula C₁₇H₁₃N₃O₂ and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name	2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid
PubChem CID	154330599
Molecular Formula	C₁₇H₁₃N₃O₂
Molecular Weight	291.31 g/mol
Exact Mass	291.10
IUPAC Name	2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid
SMILES	CC=CC=C(C(=O)O)c1ccc(-c2ncc(C#N)cn2)cc1
InChI	InChI=1S/C17H13N3O2/c1-2-3-4-15(17(21)22)13-5-7-14(8-6-13)16-19-10-12(9-18)11-20-16/h2-8,10-11H,1H3,(H,21,22)
InChIKey	BZJOIYIHSGWBFL-UHFFFAOYSA-N
XLogP	3.06
TPSA	86.87 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.31
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid?

The IUPAC name of 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid (CID 154330599) is 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid.

What is the SMILES notation for 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid?

The canonical SMILES for 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid is CC=CC=C(C(=O)O)c1ccc(-c2ncc(C#N)cn2)cc1.

What is the InChIKey of 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid?

The InChIKey is BZJOIYIHSGWBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-2-3-4-15(17(21)22)13-5-7-14(8-6-13)16-19-10-12(9-18)11-20-16/h2-8,10-11H,1H3,(H,21,22).

What are the key properties of 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid?

2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 154330599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 154330599 — identifiers, structure, computed properties (public domain)

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