4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide

C12H13N3O2 — CID 170473668

IUPAC4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide
SMILESCC(=O)Nc1ccc(C#CCC(N)=O)c(C)n1
InChIInChI=1S/C12H13N3O2/c1-8-10(4-3-5-11(13)17)6-7-12(14-8)15-9(2)16/h6-7H,5H2,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeyDMRPFRHLLASQKS-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.58
Rot. Bonds2

About 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide

4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide (PubChem CID 170473668) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide.

Molecular Properties

Compound Name4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide
PubChem CID170473668
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide
SMILESCC(=O)Nc1ccc(C#CCC(N)=O)c(C)n1
InChIInChI=1S/C12H13N3O2/c1-8-10(4-3-5-11(13)17)6-7-12(14-8)15-9(2)16/h6-7H,5H2,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeyDMRPFRHLLASQKS-UHFFFAOYSA-N
XLogP0.58
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
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 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide?
The IUPAC name of 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide (CID 170473668) is 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide.
What is the SMILES notation for 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide?
The canonical SMILES for 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide is CC(=O)Nc1ccc(C#CCC(N)=O)c(C)n1.
What is the InChIKey of 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide?
The InChIKey is DMRPFRHLLASQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-10(4-3-5-11(13)17)6-7-12(14-8)15-9(2)16/h6-7H,5H2,1-2H3,(H2,13,17)(H,14,15,16).
What are the key properties of 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide?
4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide has a molecular weight of 231.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamido-2-methyl-3-pyridinyl)but-3-ynamide is sourced from PubChem (CID 170473668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).