2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide

C15H11Cl2N3O — CID 86712306

IUPAC2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide
SMILESCC(C(N)=O)c1ccccc1C#Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H11Cl2N3O/c1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13/h2-5,8-9H,1H3,(H2,18,21)
InChIKeyLLVNGDVNBLJHHE-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.77
Rot. Bonds2

About 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide

2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide (PubChem CID 86712306) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide
PubChem CID86712306
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide
SMILESCC(C(N)=O)c1ccccc1C#Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H11Cl2N3O/c1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13/h2-5,8-9H,1H3,(H2,18,21)
InChIKeyLLVNGDVNBLJHHE-UHFFFAOYSA-N
XLogP2.77
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.77
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 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide?
The IUPAC name of 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide (CID 86712306) is 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide?
The canonical SMILES for 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide is CC(C(N)=O)c1ccccc1C#Cc1nc(Cl)ncc1Cl.
What is the InChIKey of 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide?
The InChIKey is LLVNGDVNBLJHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13/h2-5,8-9H,1H3,(H2,18,21).
What are the key properties of 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide?
2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide has a molecular weight of 320.18 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]phenyl]propanamide is sourced from PubChem (CID 86712306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).