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

C16H14N2O — CID 11196029

IUPAC3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1
InChIInChI=1S/C16H14N2O/c1-11-3-5-13(6-4-11)15(19)8-7-14-9-12(2)10-18-16(14)17/h3-6,9-10H,1-2H3,(H2,17,18)
InChIKeyIGXLBXHXAWEGJW-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.52
Rot. Bonds1

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

3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one (PubChem CID 11196029) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one
PubChem CID11196029
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1
InChIInChI=1S/C16H14N2O/c1-11-3-5-13(6-4-11)15(19)8-7-14-9-12(2)10-18-16(14)17/h3-6,9-10H,1-2H3,(H2,17,18)
InChIKeyIGXLBXHXAWEGJW-UHFFFAOYSA-N
XLogP2.52
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one (CID 11196029) is 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one is Cc1ccc(C(=O)C#Cc2cc(C)cnc2N)cc1.
What is the InChIKey of 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one?
The InChIKey is IGXLBXHXAWEGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-11-3-5-13(6-4-11)15(19)8-7-14-9-12(2)10-18-16(14)17/h3-6,9-10H,1-2H3,(H2,17,18).
What are the key properties of 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one?
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11196029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).