2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide

C15H12ClN3O — CID 86712623

IUPAC2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide
SMILESCc1cnc(Cl)nc1C#Cc1ccccc1CC(N)=O
InChIInChI=1S/C15H12ClN3O/c1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20/h2-5,9H,8H2,1H3,(H2,17,20)
InChIKeyPCDCKWJODNXJCP-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.87
Rot. Bonds2

About 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide

2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide (PubChem CID 86712623) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide
PubChem CID86712623
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide
SMILESCc1cnc(Cl)nc1C#Cc1ccccc1CC(N)=O
InChIInChI=1S/C15H12ClN3O/c1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20/h2-5,9H,8H2,1H3,(H2,17,20)
InChIKeyPCDCKWJODNXJCP-UHFFFAOYSA-N
XLogP1.87
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.87
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-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide (CID 86712623) is 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide is Cc1cnc(Cl)nc1C#Cc1ccccc1CC(N)=O.
What is the InChIKey of 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide?
The InChIKey is PCDCKWJODNXJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-10-9-18-15(16)19-13(10)7-6-11-4-2-3-5-12(11)8-14(17)20/h2-5,9H,8H2,1H3,(H2,17,20).
What are the key properties of 2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide?
2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide has a molecular weight of 285.73 g/mol, XLogP of 1.87, 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-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide is sourced from PubChem (CID 86712623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).