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

C16H14N2O2 — CID 11334618

IUPAC3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1
InChIInChI=1S/C16H14N2O2/c1-11-9-13(16(17)18-10-11)5-8-15(19)12-3-6-14(20-2)7-4-12/h3-4,6-7,9-10H,1-2H3,(H2,17,18)
InChIKeyVTNXEDIPHKTBBJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.22
Rot. Bonds2

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

3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one (PubChem CID 11334618) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one
PubChem CID11334618
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1
InChIInChI=1S/C16H14N2O2/c1-11-9-13(16(17)18-10-11)5-8-15(19)12-3-6-14(20-2)7-4-12/h3-4,6-7,9-10H,1-2H3,(H2,17,18)
InChIKeyVTNXEDIPHKTBBJ-UHFFFAOYSA-N
XLogP2.22
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one
CID 11196029
1-(4-acetylphenyl)-3-(2-amino-5-methyl-3-pyridinyl)prop-2-yn-1-one
CID 11471441
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146
3-(2,4-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-yn-1-one
CID 10448798
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 164736399
3-(2-amino-5-methyl-3-pyridinyl)prop-2-yne-1-thiol
CID 169486185
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 121427093
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
CID 12722577

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one (CID 11334618) is 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one is COc1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1.
What is the InChIKey of 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is VTNXEDIPHKTBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-9-13(16(17)18-10-11)5-8-15(19)12-3-6-14(20-2)7-4-12/h3-4,6-7,9-10H,1-2H3,(H2,17,18).
What are the key properties of 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one?
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 266.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11334618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).