4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane

C13H17ClFN3O — CID 172608427

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane
SMILESFc1cnc(Cl)nc1N1CCOC2(CCCCC2)C1
InChIInChI=1S/C13H17ClFN3O/c14-12-16-8-10(15)11(17-12)18-6-7-19-13(9-18)4-2-1-3-5-13/h8H,1-7,9H2
InChIKeyTZMSGVFCGDBSHQ-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.81
Rot. Bonds1

About 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane

4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane (PubChem CID 172608427) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane
PubChem CID172608427
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane
SMILESFc1cnc(Cl)nc1N1CCOC2(CCCCC2)C1
InChIInChI=1S/C13H17ClFN3O/c14-12-16-8-10(15)11(17-12)18-6-7-19-13(9-18)4-2-1-3-5-13/h8H,1-7,9H2
InChIKeyTZMSGVFCGDBSHQ-UHFFFAOYSA-N
XLogP2.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane (CID 172608427) is 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane is Fc1cnc(Cl)nc1N1CCOC2(CCCCC2)C1.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane?
The InChIKey is TZMSGVFCGDBSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c14-12-16-8-10(15)11(17-12)18-6-7-19-13(9-18)4-2-1-3-5-13/h8H,1-7,9H2.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane?
4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane has a molecular weight of 285.75 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1-oxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 172608427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).