2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

C19H18ClFN6O2 — CID 25026493

IUPAC2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3cc(Oc4cccc(Cl)c4)ncn3)CC2)ncc1F
InChIInChI=1S/C19H18ClFN6O2/c20-12-2-1-3-14(8-12)28-17-9-16(24-11-25-17)27-6-4-13(5-7-27)29-19-23-10-15(21)18(22)26-19/h1-3,8-11,13H,4-7H2,(H2,22,23,26)
InChIKeyWLJTUGDSXWMMDK-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.48
Rot. Bonds5

About 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (PubChem CID 25026493) has the molecular formula C19H18ClFN6O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
PubChem CID25026493
Molecular FormulaC19H18ClFN6O2
Molecular Weight416.84 g/mol
Exact Mass416.12
IUPAC Name2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESNc1nc(OC2CCN(c3cc(Oc4cccc(Cl)c4)ncn3)CC2)ncc1F
InChIInChI=1S/C19H18ClFN6O2/c20-12-2-1-3-14(8-12)28-17-9-16(24-11-25-17)27-6-4-13(5-7-27)29-19-23-10-15(21)18(22)26-19/h1-3,8-11,13H,4-7H2,(H2,22,23,26)
InChIKeyWLJTUGDSXWMMDK-UHFFFAOYSA-N
XLogP3.48
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (CID 25026493) is 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is Nc1nc(OC2CCN(c3cc(Oc4cccc(Cl)c4)ncn3)CC2)ncc1F.
What is the InChIKey of 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The InChIKey is WLJTUGDSXWMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2/c20-12-2-1-3-14(8-12)28-17-9-16(24-11-25-17)27-6-4-13(5-7-27)29-19-23-10-15(21)18(22)26-19/h1-3,8-11,13H,4-7H2,(H2,22,23,26).
What are the key properties of 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine has a molecular weight of 416.84 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3-chlorophenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 25026493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).