tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate

C18H30N4O2 — CID 67969014

IUPACtert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate
SMILESCc1cc(C)nc(NC[C@@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H30N4O2/c1-12-7-8-15(22(11-12)17(23)24-18(4,5)6)10-19-16-20-13(2)9-14(3)21-16/h9,12,15H,7-8,10-11H2,1-6H3,(H,19,20,21)/t12-,15-/m0/s1
InChIKeyYHDBMRZMMAUWOK-WFASDCNBSA-N
MW334.46 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate

tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate (PubChem CID 67969014) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate
PubChem CID67969014
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nametert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate
SMILESCc1cc(C)nc(NC[C@@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H30N4O2/c1-12-7-8-15(22(11-12)17(23)24-18(4,5)6)10-19-16-20-13(2)9-14(3)21-16/h9,12,15H,7-8,10-11H2,1-6H3,(H,19,20,21)/t12-,15-/m0/s1
InChIKeyYHDBMRZMMAUWOK-WFASDCNBSA-N
XLogP3.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate (CID 67969014) is tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate is Cc1cc(C)nc(NC[C@@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate?
The InChIKey is YHDBMRZMMAUWOK-WFASDCNBSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12-7-8-15(22(11-12)17(23)24-18(4,5)6)10-19-16-20-13(2)9-14(3)21-16/h9,12,15H,7-8,10-11H2,1-6H3,(H,19,20,21)/t12-,15-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 67969014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).