tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate

C23H31ClN4O3 — CID 171620456

IUPACtert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(Cl)ccc2OCc2ncccn2)CC1
InChIInChI=1S/C23H31ClN4O3/c1-23(2,3)31-22(29)28-11-7-17(8-12-28)14-25-15-18-13-19(24)5-6-20(18)30-16-21-26-9-4-10-27-21/h4-6,9-10,13,17,25H,7-8,11-12,14-16H2,1-3H3
InChIKeyUAFQWQNGDJMFMA-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 171620456) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID171620456
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Nametert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(Cl)ccc2OCc2ncccn2)CC1
InChIInChI=1S/C23H31ClN4O3/c1-23(2,3)31-22(29)28-11-7-17(8-12-28)14-25-15-18-13-19(24)5-6-20(18)30-16-21-26-9-4-10-27-21/h4-6,9-10,13,17,25H,7-8,11-12,14-16H2,1-3H3
InChIKeyUAFQWQNGDJMFMA-UHFFFAOYSA-N
XLogP4.45
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl 4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
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tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate (CID 171620456) is tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCc2cc(Cl)ccc2OCc2ncccn2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is UAFQWQNGDJMFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c1-23(2,3)31-22(29)28-11-7-17(8-12-28)14-25-15-18-13-19(24)5-6-20(18)30-16-21-26-9-4-10-27-21/h4-6,9-10,13,17,25H,7-8,11-12,14-16H2,1-3H3.
What are the key properties of tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 446.98 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).