4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine

C20H24FN3O2 — CID 133377929

IUPAC4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine
SMILESFc1ccc(Oc2ccnc(NC3CCOC4(CCCCC4)C3)n2)cc1
InChIInChI=1S/C20H24FN3O2/c21-15-4-6-17(7-5-15)26-18-8-12-22-19(24-18)23-16-9-13-25-20(14-16)10-2-1-3-11-20/h4-8,12,16H,1-3,9-11,13-14H2,(H,22,23,24)
InChIKeyUPFHOBGWHMNABW-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.70
Rot. Bonds4

About 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine

4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine (PubChem CID 133377929) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine
PubChem CID133377929
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine
SMILESFc1ccc(Oc2ccnc(NC3CCOC4(CCCCC4)C3)n2)cc1
InChIInChI=1S/C20H24FN3O2/c21-15-4-6-17(7-5-15)26-18-8-12-22-19(24-18)23-16-9-13-25-20(14-16)10-2-1-3-11-20/h4-8,12,16H,1-3,9-11,13-14H2,(H,22,23,24)
InChIKeyUPFHOBGWHMNABW-UHFFFAOYSA-N
XLogP4.70
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine (CID 133377929) is 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine is Fc1ccc(Oc2ccnc(NC3CCOC4(CCCCC4)C3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine?
The InChIKey is UPFHOBGWHMNABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c21-15-4-6-17(7-5-15)26-18-8-12-22-19(24-18)23-16-9-13-25-20(14-16)10-2-1-3-11-20/h4-8,12,16H,1-3,9-11,13-14H2,(H,22,23,24).
What are the key properties of 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine?
4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine has a molecular weight of 357.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N-(1-oxaspiro[5.5]undecan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 133377929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).