1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one

C17H14N2O2 — CID 11471441

IUPAC1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one
SMILESCC(=O)c1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1
InChIInChI=1S/C17H14N2O2/c1-11-9-15(17(18)19-10-11)7-8-16(21)14-5-3-13(4-6-14)12(2)20/h3-6,9-10H,1-2H3,(H2,18,19)
InChIKeyOVZZFHFDJCAMII-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.41
Rot. Bonds2

About 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one

1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one (PubChem CID 11471441) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one
PubChem CID11471441
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one
SMILESCC(=O)c1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1
InChIInChI=1S/C17H14N2O2/c1-11-9-15(17(18)19-10-11)7-8-16(21)14-5-3-13(4-6-14)12(2)20/h3-6,9-10H,1-2H3,(H2,18,19)
InChIKeyOVZZFHFDJCAMII-UHFFFAOYSA-N
XLogP2.41
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one (CID 11471441) is 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one is CC(=O)c1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one?
The InChIKey is OVZZFHFDJCAMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11-9-15(17(18)19-10-11)7-8-16(21)14-5-3-13(4-6-14)12(2)20/h3-6,9-10H,1-2H3,(H2,18,19).
What are the key properties of 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one?
1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one has a molecular weight of 278.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one is sourced from PubChem (CID 11471441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).