N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C21H24N4O2 — CID 66634851

IUPACN-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOC1CN(c2nccc(C#Cc3ccc(CC(C)NC(C)=O)cc3)n2)C1
InChIInChI=1S/C21H24N4O2/c1-15(23-16(2)26)12-18-6-4-17(5-7-18)8-9-19-10-11-22-21(24-19)25-13-20(14-25)27-3/h4-7,10-11,15,20H,12-14H2,1-3H3,(H,23,26)
InChIKeyTXYSUNPTGBZVAD-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.78
Rot. Bonds5

About N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634851) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634851
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOC1CN(c2nccc(C#Cc3ccc(CC(C)NC(C)=O)cc3)n2)C1
InChIInChI=1S/C21H24N4O2/c1-15(23-16(2)26)12-18-6-4-17(5-7-18)8-9-19-10-11-22-21(24-19)25-13-20(14-25)27-3/h4-7,10-11,15,20H,12-14H2,1-3H3,(H,23,26)
InChIKeyTXYSUNPTGBZVAD-UHFFFAOYSA-N
XLogP1.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634851) is N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is COC1CN(c2nccc(C#Cc3ccc(CC(C)NC(C)=O)cc3)n2)C1.
What is the InChIKey of N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is TXYSUNPTGBZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(23-16(2)26)12-18-6-4-17(5-7-18)8-9-19-10-11-22-21(24-19)25-13-20(14-25)27-3/h4-7,10-11,15,20H,12-14H2,1-3H3,(H,23,26).
What are the key properties of N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).