tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

C16H25ClN4O2 — CID 71634364

IUPACtert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)nc(NCC2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H25ClN4O2/c1-11-9-13(17)20-14(19-11)18-10-12-7-5-6-8-21(12)15(22)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,18,19,20)
InChIKeyGASCBAQPHAETBC-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 71634364) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID71634364
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)nc(NCC2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H25ClN4O2/c1-11-9-13(17)20-14(19-11)18-10-12-7-5-6-8-21(12)15(22)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,18,19,20)
InChIKeyGASCBAQPHAETBC-UHFFFAOYSA-N
XLogP3.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl (2R)-2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 95732030
tert-butyl 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634761
tert-butyl (2S)-2-[2-(4-chloro-6-methylpyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97176326
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
tert-butyl 2-[[(3-chloroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631697
tert-butyl (2R)-2-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176259
tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl 2-[2-(2-chloro-6-methylpyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 71634410
tert-butyl (2R)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 71634364) is tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is Cc1cc(Cl)nc(NCC2CCCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is GASCBAQPHAETBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-11-9-13(17)20-14(19-11)18-10-12-7-5-6-8-21(12)15(22)23-16(2,3)4/h9,12H,5-8,10H2,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 340.86 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71634364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).