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

C15H14N4O3 — CID 24811688

IUPAC(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNC(=O)CNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H14N4O3/c16-13(20)8-18-14-9-17-7-12(19-14)11-3-1-2-10(6-11)4-5-15(21)22/h1-7,9H,8H2,(H2,16,20)(H,18,19)(H,21,22)/b5-4+
InChIKeyCUQLUKUWWVPRAV-SNAWJCMRSA-N
MW298.30 g/mol
LogP1.14
Rot. Bonds6

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

(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811688) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is (E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811688
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESNC(=O)CNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C15H14N4O3/c16-13(20)8-18-14-9-17-7-12(19-14)11-3-1-2-10(6-11)4-5-15(21)22/h1-7,9H,8H2,(H2,16,20)(H,18,19)(H,21,22)/b5-4+
InChIKeyCUQLUKUWWVPRAV-SNAWJCMRSA-N
XLogP1.14
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.14
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-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811688) is (E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid is NC(=O)CNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is CUQLUKUWWVPRAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H14N4O3/c16-13(20)8-18-14-9-17-7-12(19-14)11-3-1-2-10(6-11)4-5-15(21)22/h1-7,9H,8H2,(H2,16,20)(H,18,19)(H,21,22)/b5-4+.
What are the key properties of (E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.14, 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-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).