tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate

C16H27N5O2 — CID 168933658

IUPACtert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nccc(CN)n2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N5O2/c1-11-9-20(14-18-7-6-13(8-17)19-14)10-12(2)21(11)15(22)23-16(3,4)5/h6-7,11-12H,8-10,17H2,1-5H3/t11-,12+
InChIKeyBQVCNCDIFPAOPV-TXEJJXNPSA-N
MW321.43 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168933658) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID168933658
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Nametert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nccc(CN)n2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N5O2/c1-11-9-20(14-18-7-6-13(8-17)19-14)10-12(2)21(11)15(22)23-16(3,4)5/h6-7,11-12H,8-10,17H2,1-5H3/t11-,12+
InChIKeyBQVCNCDIFPAOPV-TXEJJXNPSA-N
XLogP1.77
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175849349
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl (2S)-4-[4-(aminomethyl)-5-(trifluoromethyl)-1,3-oxazol-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175577984
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl 4-(8-bromo-2,3-dimethylquinoxalin-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175586826
tert-butyl 4-(5-amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175481460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 168933658) is tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nccc(CN)n2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is BQVCNCDIFPAOPV-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-11-9-20(14-18-7-6-13(8-17)19-14)10-12(2)21(11)15(22)23-16(3,4)5/h6-7,11-12H,8-10,17H2,1-5H3/t11-,12+.
What are the key properties of tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168933658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).