3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane

C15H14BrFN4O — CID 175715049

IUPAC3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESFc1ccc(Oc2cncnc2C2NCC23CNC3)c(Br)c1
InChIInChI=1S/C15H14BrFN4O/c16-10-3-9(17)1-2-11(10)22-12-4-18-8-21-13(12)14-15(7-20-14)5-19-6-15/h1-4,8,14,19-20H,5-7H2
InChIKeyUDQDOVCANBSNOD-UHFFFAOYSA-N
MW365.21 g/mol
LogP2.40
Rot. Bonds3

About 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane

3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 175715049) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID175715049
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane
SMILESFc1ccc(Oc2cncnc2C2NCC23CNC3)c(Br)c1
InChIInChI=1S/C15H14BrFN4O/c16-10-3-9(17)1-2-11(10)22-12-4-18-8-21-13(12)14-15(7-20-14)5-19-6-15/h1-4,8,14,19-20H,5-7H2
InChIKeyUDQDOVCANBSNOD-UHFFFAOYSA-N
XLogP2.40
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane (CID 175715049) is 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane is Fc1ccc(Oc2cncnc2C2NCC23CNC3)c(Br)c1.
What is the InChIKey of 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is UDQDOVCANBSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c16-10-3-9(17)1-2-11(10)22-12-4-18-8-21-13(12)14-15(7-20-14)5-19-6-15/h1-4,8,14,19-20H,5-7H2.
What are the key properties of 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane?
3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 365.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromo-4-fluorophenoxy)pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 175715049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).