N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide

C17H16ClN3O — CID 90429501

IUPACN-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ncc(Cl)cn2)cc1
InChIInChI=1S/C17H16ClN3O/c1-12(21-13(2)22)9-15-5-3-14(4-6-15)7-8-17-19-10-16(18)11-20-17/h3-6,10-12H,9H2,1-2H3,(H,21,22)
InChIKeyNOTMRCGYOOQDBL-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.60
Rot. Bonds3

About N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429501) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429501
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC NameN-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ncc(Cl)cn2)cc1
InChIInChI=1S/C17H16ClN3O/c1-12(21-13(2)22)9-15-5-3-14(4-6-15)7-8-17-19-10-16(18)11-20-17/h3-6,10-12H,9H2,1-2H3,(H,21,22)
InChIKeyNOTMRCGYOOQDBL-UHFFFAOYSA-N
XLogP2.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.60
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 N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 90429501) is N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ncc(Cl)cn2)cc1.
What is the InChIKey of N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is NOTMRCGYOOQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12(21-13(2)22)9-15-5-3-14(4-6-15)7-8-17-19-10-16(18)11-20-17/h3-6,10-12H,9H2,1-2H3,(H,21,22).
What are the key properties of N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 313.79 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(5-chloropyrimidin-2-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).