2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

C13H13F3N6O — CID 59744052

IUPAC2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3ncnc(F)c3F)CC2)ncc1F
InChIInChI=1S/C13H13F3N6O/c14-8-5-18-13(21-11(8)17)23-7-1-3-22(4-2-7)12-9(15)10(16)19-6-20-12/h5-7H,1-4H2,(H2,17,18,21)
InChIKeyTZAJLPUIRWCOTQ-UHFFFAOYSA-N
MW326.28 g/mol
LogP1.31
Rot. Bonds3

About 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (PubChem CID 59744052) has the molecular formula C13H13F3N6O and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
PubChem CID59744052
Molecular FormulaC13H13F3N6O
Molecular Weight326.28 g/mol
Exact Mass326.11
IUPAC Name2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3ncnc(F)c3F)CC2)ncc1F
InChIInChI=1S/C13H13F3N6O/c14-8-5-18-13(21-11(8)17)23-7-1-3-22(4-2-7)12-9(15)10(16)19-6-20-12/h5-7H,1-4H2,(H2,17,18,21)
InChIKeyTZAJLPUIRWCOTQ-UHFFFAOYSA-N
XLogP1.31
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (CID 59744052) is 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is Nc1nc(OC2CCN(c3ncnc(F)c3F)CC2)ncc1F.
What is the InChIKey of 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The InChIKey is TZAJLPUIRWCOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O/c14-8-5-18-13(21-11(8)17)23-7-1-3-22(4-2-7)12-9(15)10(16)19-6-20-12/h5-7H,1-4H2,(H2,17,18,21).
What are the key properties of 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine has a molecular weight of 326.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,6-difluoropyrimidin-4-yl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 59744052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).