(E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide

C12H16N4O2 — CID 153398210

IUPAC(E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide
SMILESCCn1cc(NC(=O)C(/C=N/C)=C/N)ccc1=O
InChIInChI=1S/C12H16N4O2/c1-3-16-8-10(4-5-11(16)17)15-12(18)9(6-13)7-14-2/h4-8H,3,13H2,1-2H3,(H,15,18)/b9-6+,14-7+
InChIKeyUIIQIZOTOZLBFG-GTXFBGKMSA-N
MW248.29 g/mol
LogP0.35
Rot. Bonds4

About (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide

(E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide (PubChem CID 153398210) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide
PubChem CID153398210
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide
SMILESCCn1cc(NC(=O)C(/C=N/C)=C/N)ccc1=O
InChIInChI=1S/C12H16N4O2/c1-3-16-8-10(4-5-11(16)17)15-12(18)9(6-13)7-14-2/h4-8H,3,13H2,1-2H3,(H,15,18)/b9-6+,14-7+
InChIKeyUIIQIZOTOZLBFG-GTXFBGKMSA-N
XLogP0.35
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide?
The IUPAC name of (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide (CID 153398210) is (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide is CCn1cc(NC(=O)C(/C=N/C)=C/N)ccc1=O.
What is the InChIKey of (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide?
The InChIKey is UIIQIZOTOZLBFG-GTXFBGKMSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-16-8-10(4-5-11(16)17)15-12(18)9(6-13)7-14-2/h4-8H,3,13H2,1-2H3,(H,15,18)/b9-6+,14-7+.
What are the key properties of (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide?
(E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide has a molecular weight of 248.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-2-(methyliminomethyl)prop-2-enamide is sourced from PubChem (CID 153398210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).