tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

C16H26N4O2 — CID 95732016

IUPACtert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccnc(NC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-12-7-8-17-14(19-12)18-10-13-6-5-9-20(11-13)15(21)22-16(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,17,18,19)/t13-/m1/s1
InChIKeyLCKVNTIDJDWBRP-CYBMUJFWSA-N
MW306.41 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 95732016) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID95732016
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1ccnc(NC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-12-7-8-17-14(19-12)18-10-13-6-5-9-20(11-13)15(21)22-16(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,17,18,19)/t13-/m1/s1
InChIKeyLCKVNTIDJDWBRP-CYBMUJFWSA-N
XLogP2.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 46941875
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl 3-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570320
tert-butyl 3-[[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 111434428
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 91180125
tert-butyl 3-[2-[(6-methyl-2-pyridinyl)amino]ethyl]piperidine-1-carboxylate
CID 133483087

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 95732016) is tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is Cc1ccnc(NC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LCKVNTIDJDWBRP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-7-8-17-14(19-12)18-10-13-6-5-9-20(11-13)15(21)22-16(2,3)4/h7-8,13H,5-6,9-11H2,1-4H3,(H,17,18,19)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 95732016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).