methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate

C10H11F2N3O2 — CID 169238495

IUPACmethyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CC(F)(F)C2)n1
InChIInChI=1S/C10H11F2N3O2/c1-6-3-7(8(16)17-2)14-9(13-6)15-4-10(11,12)5-15/h3H,4-5H2,1-2H3
InChIKeyKXBCOECZEPZCFD-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.03
Rot. Bonds2

About methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate

methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate (PubChem CID 169238495) has the molecular formula C10H11F2N3O2 and a molecular weight of 243.21 g/mol. Its IUPAC name is methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate
PubChem CID169238495
Molecular FormulaC10H11F2N3O2
Molecular Weight243.21 g/mol
Exact Mass243.08
IUPAC Namemethyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CC(F)(F)C2)n1
InChIInChI=1S/C10H11F2N3O2/c1-6-3-7(8(16)17-2)14-9(13-6)15-4-10(11,12)5-15/h3H,4-5H2,1-2H3
InChIKeyKXBCOECZEPZCFD-UHFFFAOYSA-N
XLogP1.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate (CID 169238495) is methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CC(F)(F)C2)n1.
What is the InChIKey of methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate?
The InChIKey is KXBCOECZEPZCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O2/c1-6-3-7(8(16)17-2)14-9(13-6)15-4-10(11,12)5-15/h3H,4-5H2,1-2H3.
What are the key properties of methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate?
methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate has a molecular weight of 243.21 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-difluoroazetidin-1-yl)-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 169238495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).