6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane

C11H13ClFN3O — CID 165385614

IUPAC6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane
SMILESFc1cnc(Cl)nc1OCC1CC2(CNC2)C1
InChIInChI=1S/C11H13ClFN3O/c12-10-15-3-8(13)9(16-10)17-4-7-1-11(2-7)5-14-6-11/h3,7,14H,1-2,4-6H2
InChIKeyGBXFBTMSELOMPZ-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.65
Rot. Bonds3

About 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane

6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane (PubChem CID 165385614) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane
PubChem CID165385614
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane
SMILESFc1cnc(Cl)nc1OCC1CC2(CNC2)C1
InChIInChI=1S/C11H13ClFN3O/c12-10-15-3-8(13)9(16-10)17-4-7-1-11(2-7)5-14-6-11/h3,7,14H,1-2,4-6H2
InChIKeyGBXFBTMSELOMPZ-UHFFFAOYSA-N
XLogP1.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane (CID 165385614) is 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane is Fc1cnc(Cl)nc1OCC1CC2(CNC2)C1.
What is the InChIKey of 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane?
The InChIKey is GBXFBTMSELOMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c12-10-15-3-8(13)9(16-10)17-4-7-1-11(2-7)5-14-6-11/h3,7,14H,1-2,4-6H2.
What are the key properties of 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane?
6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane has a molecular weight of 257.70 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-5-fluoropyrimidin-4-yl)oxymethyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 165385614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).