propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate

C20H23BrFN3O6S — CID 67206075

IUPACpropan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate
SMILESCC(C)OC(=O)C1(Oc2ncnc(Oc3ccc(S(C)(=O)=O)cc3F)c2Br)CCNCC1
InChIInChI=1S/C20H23BrFN3O6S/c1-12(2)29-19(26)20(6-8-23-9-7-20)31-18-16(21)17(24-11-25-18)30-15-5-4-13(10-14(15)22)32(3,27)28/h4-5,10-12,23H,6-9H2,1-3H3
InChIKeyNLJRRYVGQYHPOC-UHFFFAOYSA-N
MW532.39 g/mol
LogP3.03
Rot. Bonds7

About propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate

propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate (PubChem CID 67206075) has the molecular formula C20H23BrFN3O6S and a molecular weight of 532.39 g/mol. Its IUPAC name is propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate
PubChem CID67206075
Molecular FormulaC20H23BrFN3O6S
Molecular Weight532.39 g/mol
Exact Mass531.05
IUPAC Namepropan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate
SMILESCC(C)OC(=O)C1(Oc2ncnc(Oc3ccc(S(C)(=O)=O)cc3F)c2Br)CCNCC1
InChIInChI=1S/C20H23BrFN3O6S/c1-12(2)29-19(26)20(6-8-23-9-7-20)31-18-16(21)17(24-11-25-18)30-15-5-4-13(10-14(15)22)32(3,27)28/h4-5,10-12,23H,6-9H2,1-3H3
InChIKeyNLJRRYVGQYHPOC-UHFFFAOYSA-N
XLogP3.03
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate?
The IUPAC name of propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate (CID 67206075) is propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate is CC(C)OC(=O)C1(Oc2ncnc(Oc3ccc(S(C)(=O)=O)cc3F)c2Br)CCNCC1.
What is the InChIKey of propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate?
The InChIKey is NLJRRYVGQYHPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O6S/c1-12(2)29-19(26)20(6-8-23-9-7-20)31-18-16(21)17(24-11-25-18)30-15-5-4-13(10-14(15)22)32(3,27)28/h4-5,10-12,23H,6-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate?
propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate has a molecular weight of 532.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-bromo-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-4-carboxylate is sourced from PubChem (CID 67206075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).