propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H27FN4O5S — CID 57399342

IUPACpropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H27FN4O5S/c1-13(2)30-21(27)26-9-7-15(8-10-26)31-20-14(3)19(23-12-24-20)25-18-6-5-16(11-17(18)22)32(4,28)29/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,24,25)
InChIKeyCETAULDFJQHIIO-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.46
Rot. Bonds6

About propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57399342) has the molecular formula C21H27FN4O5S and a molecular weight of 466.54 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57399342
Molecular FormulaC21H27FN4O5S
Molecular Weight466.54 g/mol
Exact Mass466.17
IUPAC Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C21H27FN4O5S/c1-13(2)30-21(27)26-9-7-15(8-10-26)31-20-14(3)19(23-12-24-20)25-18-6-5-16(11-17(18)22)32(4,28)29/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,24,25)
InChIKeyCETAULDFJQHIIO-UHFFFAOYSA-N
XLogP3.46
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57399342) is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CETAULDFJQHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5S/c1-13(2)30-21(27)26-9-7-15(8-10-26)31-20-14(3)19(23-12-24-20)25-18-6-5-16(11-17(18)22)32(4,28)29/h5-6,11-13,15H,7-10H2,1-4H3,(H,23,24,25).
What are the key properties of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57399342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).