1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol

C8H9ClFN3O — CID 164645227

IUPAC1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol
SMILESCC1(O)CN(c2nc(F)ncc2Cl)C1
InChIInChI=1S/C8H9ClFN3O/c1-8(14)3-13(4-8)6-5(9)2-11-7(10)12-6/h2,14H,3-4H2,1H3
InChIKeyZQQFOQOWURQRML-UHFFFAOYSA-N
MW217.63 g/mol
LogP0.84
Rot. Bonds1

About 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol

1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol (PubChem CID 164645227) has the molecular formula C8H9ClFN3O and a molecular weight of 217.63 g/mol. Its IUPAC name is 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol
PubChem CID164645227
Molecular FormulaC8H9ClFN3O
Molecular Weight217.63 g/mol
Exact Mass217.04
IUPAC Name1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol
SMILESCC1(O)CN(c2nc(F)ncc2Cl)C1
InChIInChI=1S/C8H9ClFN3O/c1-8(14)3-13(4-8)6-5(9)2-11-7(10)12-6/h2,14H,3-4H2,1H3
InChIKeyZQQFOQOWURQRML-UHFFFAOYSA-N
XLogP0.84
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol?
The IUPAC name of 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol (CID 164645227) is 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol.
What is the SMILES notation for 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol?
The canonical SMILES for 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol is CC1(O)CN(c2nc(F)ncc2Cl)C1.
What is the InChIKey of 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol?
The InChIKey is ZQQFOQOWURQRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O/c1-8(14)3-13(4-8)6-5(9)2-11-7(10)12-6/h2,14H,3-4H2,1H3.
What are the key properties of 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol?
1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol has a molecular weight of 217.63 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluoropyrimidin-4-yl)-3-methylazetidin-3-ol is sourced from PubChem (CID 164645227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).