(2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine

C15H17N5O2 — CID 139073317

IUPAC(2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine
SMILESC/C=C/C=C/C(=O)O.Nc1nc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C9H9N5.C6H8O2/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8/h1-5H,(H4,10,11,12,13,14);2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyPMAVFJYIVURLRP-PLKIVWSFSA-N
MW299.33 g/mol
LogP1.91
Rot. Bonds3

About (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine

(2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 139073317) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID139073317
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine
SMILESC/C=C/C=C/C(=O)O.Nc1nc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C9H9N5.C6H8O2/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8/h1-5H,(H4,10,11,12,13,14);2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyPMAVFJYIVURLRP-PLKIVWSFSA-N
XLogP1.91
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine (CID 139073317) is (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine is C/C=C/C=C/C(=O)O.Nc1nc(N)nc(-c2ccccc2)n1.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PMAVFJYIVURLRP-PLKIVWSFSA-N. The full InChI is InChI=1S/C9H9N5.C6H8O2/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8/h1-5H,(H4,10,11,12,13,14);2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine?
(2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 299.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;6-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 139073317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).