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

C17H13N3O2 — CID 154330599

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 Name2-[4-(5-cyanopyrimidin-2-yl)phenyl]hexa-2,4-dienoic acid
PubChem CID154330599
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-[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
XLogP3.06
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-cyanophenyl)-3-pyridinyl]hexa-2,4-dienoic acid
CID 154221794
(2E,4E)-2-[4-(6-cyano-3-pyridinyl)phenyl]hexa-2,4-dienoic acid
CID 172750492
(2E,4E)-2-phenylhexa-2,4-dienamide
CID 173390067
4-[5-(4-but-2-enoxyphenyl)pyrimidin-2-yl]benzonitrile
CID 70371810
2-(4-octylphenyl)pyrimidine-5-carbonitrile
CID 21388861
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
[4-[2-(4-cyanophenyl)pyrimidin-5-yl]phenyl] butanoate
CID 21393231
methyl 3-[3-[4-(5-cyanopyrimidin-2-yl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 19032616
4-[4-[5-[(Z)-pent-3-enoxy]pyrimidin-2-yl]phenyl]benzonitrile
CID 70153434
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
2-[2-(4-cyanophenyl)pyrimidin-5-yl]oxyethyl 2-methylprop-2-enoate
CID 102068469

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).