tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate

C26H36N6O5 — CID 69161451

IUPACtert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
SMILESCN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(CC3COC(=O)N3)cc2)ncn1
InChIInChI=1S/C26H36N6O5/c1-26(2,3)36-25(34)37-32-11-9-19(10-12-32)15-31(4)23-14-22(27-17-28-23)29-20-7-5-18(6-8-20)13-21-16-35-24(33)30-21/h5-8,14,17,19,21H,9-13,15-16H2,1-4H3,(H,30,33)(H,27,28,29)
InChIKeyLMCLSJRRZYDKAX-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate

tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (PubChem CID 69161451) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
PubChem CID69161451
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Nametert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
SMILESCN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(CC3COC(=O)N3)cc2)ncn1
InChIInChI=1S/C26H36N6O5/c1-26(2,3)36-25(34)37-32-11-9-19(10-12-32)15-31(4)23-14-22(27-17-28-23)29-20-7-5-18(6-8-20)13-21-16-35-24(33)30-21/h5-8,14,17,19,21H,9-13,15-16H2,1-4H3,(H,30,33)(H,27,28,29)
InChIKeyLMCLSJRRZYDKAX-UHFFFAOYSA-N
XLogP3.89
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (CID 69161451) is tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is CN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(CC3COC(=O)N3)cc2)ncn1.
What is the InChIKey of tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
The InChIKey is LMCLSJRRZYDKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-26(2,3)36-25(34)37-32-11-9-19(10-12-32)15-31(4)23-14-22(27-17-28-23)29-20-7-5-18(6-8-20)13-21-16-35-24(33)30-21/h5-8,14,17,19,21H,9-13,15-16H2,1-4H3,(H,30,33)(H,27,28,29).
What are the key properties of tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?
tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate has a molecular weight of 512.61 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 69161451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).