1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one

C16H17N3O2 — CID 70544032

IUPAC1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one
SMILESCC(=O)/C=C(\C)Nc1cc(-c2ccncc2)cn(C)c1=O
InChIInChI=1S/C16H17N3O2/c1-11(8-12(2)20)18-15-9-14(10-19(3)16(15)21)13-4-6-17-7-5-13/h4-10,18H,1-3H3/b11-8+
InChIKeyZXOAYLHLKBKDSX-DHZHZOJOSA-N
MW283.33 g/mol
LogP2.35
Rot. Bonds4

About 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one

1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one (PubChem CID 70544032) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one
PubChem CID70544032
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one
SMILESCC(=O)/C=C(\C)Nc1cc(-c2ccncc2)cn(C)c1=O
InChIInChI=1S/C16H17N3O2/c1-11(8-12(2)20)18-15-9-14(10-19(3)16(15)21)13-4-6-17-7-5-13/h4-10,18H,1-3H3/b11-8+
InChIKeyZXOAYLHLKBKDSX-DHZHZOJOSA-N
XLogP2.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
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 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one?
The IUPAC name of 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one (CID 70544032) is 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one.
What is the SMILES notation for 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one?
The canonical SMILES for 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one is CC(=O)/C=C(\C)Nc1cc(-c2ccncc2)cn(C)c1=O.
What is the InChIKey of 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one?
The InChIKey is ZXOAYLHLKBKDSX-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(8-12(2)20)18-15-9-14(10-19(3)16(15)21)13-4-6-17-7-5-13/h4-10,18H,1-3H3/b11-8+.
What are the key properties of 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one?
1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one has a molecular weight of 283.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(E)-4-oxopent-2-en-2-yl]amino]-5-pyridin-4-ylpyridin-2-one is sourced from PubChem (CID 70544032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).