2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine

C11H11F2N3 — CID 169266421

IUPAC2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine
SMILESC#Cc1cc(C)nc(CN2CC(F)(F)C2)n1
InChIInChI=1S/C11H11F2N3/c1-3-9-4-8(2)14-10(15-9)5-16-6-11(12,13)7-16/h1,4H,5-7H2,2H3
InChIKeyZRVBSOBLIXTDHA-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.22
Rot. Bonds2

About 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine

2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine (PubChem CID 169266421) has the molecular formula C11H11F2N3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine
PubChem CID169266421
Molecular FormulaC11H11F2N3
Molecular Weight223.23 g/mol
Exact Mass223.09
IUPAC Name2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine
SMILESC#Cc1cc(C)nc(CN2CC(F)(F)C2)n1
InChIInChI=1S/C11H11F2N3/c1-3-9-4-8(2)14-10(15-9)5-16-6-11(12,13)7-16/h1,4H,5-7H2,2H3
InChIKeyZRVBSOBLIXTDHA-UHFFFAOYSA-N
XLogP1.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
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-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine?
The IUPAC name of 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine (CID 169266421) is 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine.
What is the SMILES notation for 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine?
The canonical SMILES for 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine is C#Cc1cc(C)nc(CN2CC(F)(F)C2)n1.
What is the InChIKey of 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine?
The InChIKey is ZRVBSOBLIXTDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3/c1-3-9-4-8(2)14-10(15-9)5-16-6-11(12,13)7-16/h1,4H,5-7H2,2H3.
What are the key properties of 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine?
2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine has a molecular weight of 223.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoroazetidin-1-yl)methyl]-4-ethynyl-6-methylpyrimidine is sourced from PubChem (CID 169266421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).