[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

C20H23BrF2N4O4 — CID 68534036

IUPAC[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1c(Nc2cc(F)c(Br)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C20H23BrF2N4O4/c1-11(2)29-20(28)31-27-6-4-13(5-7-27)30-19-12(3)18(24-10-25-19)26-17-9-15(22)14(21)8-16(17)23/h8-11,13H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyRYGCPYNXRGHZQJ-UHFFFAOYSA-N
MW501.33 g/mol
LogP4.89
Rot. Bonds6

About [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (PubChem CID 68534036) has the molecular formula C20H23BrF2N4O4 and a molecular weight of 501.33 g/mol. Its IUPAC name is [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
PubChem CID68534036
Molecular FormulaC20H23BrF2N4O4
Molecular Weight501.33 g/mol
Exact Mass500.09
IUPAC Name[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1c(Nc2cc(F)c(Br)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C20H23BrF2N4O4/c1-11(2)29-20(28)31-27-6-4-13(5-7-27)30-19-12(3)18(24-10-25-19)26-17-9-15(22)14(21)8-16(17)23/h8-11,13H,4-7H2,1-3H3,(H,24,25,26)
InChIKeyRYGCPYNXRGHZQJ-UHFFFAOYSA-N
XLogP4.89
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (CID 68534036) is [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is Cc1c(Nc2cc(F)c(Br)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1.
What is the InChIKey of [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The InChIKey is RYGCPYNXRGHZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2N4O4/c1-11(2)29-20(28)31-27-6-4-13(5-7-27)30-19-12(3)18(24-10-25-19)26-17-9-15(22)14(21)8-16(17)23/h8-11,13H,4-7H2,1-3H3,(H,24,25,26).
What are the key properties of [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate has a molecular weight of 501.33 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68534036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).