tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate

C16H25ClN4O2 — CID 71647831

IUPACtert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccnc(Cl)n1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-9-6-12(7-10-21)11-20(4)13-5-8-18-14(17)19-13/h5,8,12H,6-7,9-11H2,1-4H3
InChIKeyFCZKGSSWWJGAOJ-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 71647831) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
PubChem CID71647831
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccnc(Cl)n1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-9-6-12(7-10-21)11-20(4)13-5-8-18-14(17)19-13/h5,8,12H,6-7,9-11H2,1-4H3
InChIKeyFCZKGSSWWJGAOJ-UHFFFAOYSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702184
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(cyclopropylmethyl)carbamate
CID 154776228
tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167565
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167564
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl 3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647751
tert-butyl 3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 71630236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate (CID 71647831) is tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccnc(Cl)n1.
What is the InChIKey of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is FCZKGSSWWJGAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-9-6-12(7-10-21)11-20(4)13-5-8-18-14(17)19-13/h5,8,12H,6-7,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 340.86 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71647831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).