tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate

C22H30N4O3 — CID 167450386

IUPACtert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(OCc3ccccc3)cn2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O3/c1-16-13-25(14-17(2)26(16)21(27)29-22(3,4)5)20-23-11-19(12-24-20)28-15-18-9-7-6-8-10-18/h6-12,16-17H,13-15H2,1-5H3/t16-,17+
InChIKeyHQEZEEXMHBFITD-CALCHBBNSA-N
MW398.51 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate

tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 167450386) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID167450386
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(OCc3ccccc3)cn2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O3/c1-16-13-25(14-17(2)26(16)21(27)29-22(3,4)5)20-23-11-19(12-24-20)28-15-18-9-7-6-8-10-18/h6-12,16-17H,13-15H2,1-5H3/t16-,17+
InChIKeyHQEZEEXMHBFITD-CALCHBBNSA-N
XLogP3.89
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 123710983
tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 171498916
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl (2S,6R)-4-[4-(aminomethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168933658
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
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
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
tert-butyl (3R,5S)-3,5-dimethyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 58190343
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate (CID 167450386) is tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate is C[C@@H]1CN(c2ncc(OCc3ccccc3)cn2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is HQEZEEXMHBFITD-CALCHBBNSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16-13-25(14-17(2)26(16)21(27)29-22(3,4)5)20-23-11-19(12-24-20)28-15-18-9-7-6-8-10-18/h6-12,16-17H,13-15H2,1-5H3/t16-,17+.
What are the key properties of tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate?
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167450386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).