(2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal

C12H12N2O — CID 155731494

IUPAC(2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal
SMILESC=C/C=C\C(C=O)=C(/C)c1ccncn1
InChIInChI=1S/C12H12N2O/c1-3-4-5-11(8-15)10(2)12-6-7-13-9-14-12/h3-9H,1H2,2H3/b5-4-,11-10-
InChIKeyPNDJYKDFKSEZIX-NKIGAPEHSA-N
MW200.24 g/mol
LogP2.19
Rot. Bonds4

About (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal

(2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal (PubChem CID 155731494) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal
PubChem CID155731494
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name(2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal
SMILESC=C/C=C\C(C=O)=C(/C)c1ccncn1
InChIInChI=1S/C12H12N2O/c1-3-4-5-11(8-15)10(2)12-6-7-13-9-14-12/h3-9H,1H2,2H3/b5-4-,11-10-
InChIKeyPNDJYKDFKSEZIX-NKIGAPEHSA-N
XLogP2.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal?
The IUPAC name of (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal (CID 155731494) is (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal.
What is the SMILES notation for (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal?
The canonical SMILES for (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal is C=C/C=C\C(C=O)=C(/C)c1ccncn1.
What is the InChIKey of (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal?
The InChIKey is PNDJYKDFKSEZIX-NKIGAPEHSA-N. The full InChI is InChI=1S/C12H12N2O/c1-3-4-5-11(8-15)10(2)12-6-7-13-9-14-12/h3-9H,1H2,2H3/b5-4-,11-10-.
What are the key properties of (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal?
(2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal has a molecular weight of 200.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-pyrimidin-4-ylethylidene)hexa-3,5-dienal is sourced from PubChem (CID 155731494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).