(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

C15H16N4O2 — CID 24811590

IUPAC(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H16N4O2/c16-6-7-18-14-10-17-9-13(19-14)12-3-1-2-11(8-12)4-5-15(20)21/h1-5,8-10H,6-7,16H2,(H,18,19)(H,20,21)/b5-4+
InChIKeyBJOQDHMIQZVJRI-SNAWJCMRSA-N
MW284.32 g/mol
LogP1.61
Rot. Bonds6

About (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811590) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811590
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H16N4O2/c16-6-7-18-14-10-17-9-13(19-14)12-3-1-2-11(8-12)4-5-15(20)21/h1-5,8-10H,6-7,16H2,(H,18,19)(H,20,21)/b5-4+
InChIKeyBJOQDHMIQZVJRI-SNAWJCMRSA-N
XLogP1.61
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811590) is (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is BJOQDHMIQZVJRI-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16N4O2/c16-6-7-18-14-10-17-9-13(19-14)12-3-1-2-11(8-12)4-5-15(20)21/h1-5,8-10H,6-7,16H2,(H,18,19)(H,20,21)/b5-4+.
What are the key properties of (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2-aminoethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).