tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate

C16H26N4O2 — CID 100617259

IUPACtert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1ncccn1
InChIInChI=1S/C16H26N4O2/c1-12-9-19(15(21)22-16(3,4)5)10-13(2)20(12)11-14-17-7-6-8-18-14/h6-8,12-13H,9-11H2,1-5H3/t12-,13+
InChIKeyGZVFMBKVZWLHQH-BETUJISGSA-N
MW306.41 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate

tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 100617259) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID100617259
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1ncccn1
InChIInChI=1S/C16H26N4O2/c1-12-9-19(15(21)22-16(3,4)5)10-13(2)20(12)11-14-17-7-6-8-18-14/h6-8,12-13H,9-11H2,1-5H3/t12-,13+
InChIKeyGZVFMBKVZWLHQH-BETUJISGSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 153181556
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118367517
potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide
CID 165128108
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
CID 161340584
tert-butyl 4-oxo-3-(pyrimidine-2-carbonyl)piperidine-1-carboxylate
CID 67382864

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate (CID 100617259) is tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1ncccn1.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is GZVFMBKVZWLHQH-BETUJISGSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-9-19(15(21)22-16(3,4)5)10-13(2)20(12)11-14-17-7-6-8-18-14/h6-8,12-13H,9-11H2,1-5H3/t12-,13+.
What are the key properties of tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate?
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 100617259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).