2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine

C13H17N3O — CID 89044528

IUPAC2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine
SMILESC=C/C=C(\C=C(\C)N)c1cc(N)cc(OC)n1
InChIInChI=1S/C13H17N3O/c1-4-5-10(6-9(2)14)12-7-11(15)8-13(16-12)17-3/h4-8H,1,14H2,2-3H3,(H2,15,16)/b9-6-,10-5+
InChIKeyBJIGXCYMSCJFKS-SCWCTGRGSA-N
MW231.30 g/mol
LogP2.10
Rot. Bonds4

About 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine

2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine (PubChem CID 89044528) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine.

Molecular Properties

Compound Name2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine
PubChem CID89044528
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine
SMILESC=C/C=C(\C=C(\C)N)c1cc(N)cc(OC)n1
InChIInChI=1S/C13H17N3O/c1-4-5-10(6-9(2)14)12-7-11(15)8-13(16-12)17-3/h4-8H,1,14H2,2-3H3,(H2,15,16)/b9-6-,10-5+
InChIKeyBJIGXCYMSCJFKS-SCWCTGRGSA-N
XLogP2.10
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine?
The IUPAC name of 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine (CID 89044528) is 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine.
What is the SMILES notation for 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine?
The canonical SMILES for 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine is C=C/C=C(\C=C(\C)N)c1cc(N)cc(OC)n1.
What is the InChIKey of 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine?
The InChIKey is BJIGXCYMSCJFKS-SCWCTGRGSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-5-10(6-9(2)14)12-7-11(15)8-13(16-12)17-3/h4-8H,1,14H2,2-3H3,(H2,15,16)/b9-6-,10-5+.
What are the key properties of 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine?
2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine has a molecular weight of 231.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-6-aminohepta-1,3,5-trien-4-yl]-6-methoxypyridin-4-amine is sourced from PubChem (CID 89044528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).