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

C16H25ClN4O2 — CID 71631733

IUPACtert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCc1ccnc(Cl)n1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-9-5-4-6-13(21)11-18-10-12-7-8-19-14(17)20-12/h7-8,13,18H,4-6,9-11H2,1-3H3
InChIKeyKHGZSLMVMUPYAG-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.01
Rot. Bonds4

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

tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 71631733) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID71631733
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCc1ccnc(Cl)n1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-9-5-4-6-13(21)11-18-10-12-7-8-19-14(17)20-12/h7-8,13,18H,4-6,9-11H2,1-3H3
InChIKeyKHGZSLMVMUPYAG-UHFFFAOYSA-N
XLogP3.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(2-chloropyrimidin-4-yl)methoxymethyl]piperidine-1-carboxylate
CID 97173670
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647571
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl 3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 71630236
tert-butyl 2-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103778032
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172791
tert-butyl (2R)-2-[(pyrazin-2-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172794
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate (CID 71631733) is tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCc1ccnc(Cl)n1.
What is the InChIKey of tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is KHGZSLMVMUPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-9-5-4-6-13(21)11-18-10-12-7-8-19-14(17)20-12/h7-8,13,18H,4-6,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 340.86 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).