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

C16H26N4O2 — CID 156524124

IUPACtert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
SMILESCc1ncc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-11-9-19(14-7-17-13(3)18-8-14)10-12(2)20(11)15(21)22-16(4,5)6/h7-8,11-12H,9-10H2,1-6H3/t11-,12+
InChIKeyYKYFLRLAHBFQOC-TXEJJXNPSA-N
MW306.41 g/mol
LogP2.62
Rot. Bonds1

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

tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate (PubChem CID 156524124) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
PubChem CID156524124
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
SMILESCc1ncc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cn1
InChIInChI=1S/C16H26N4O2/c1-11-9-19(14-7-17-13(3)18-8-14)10-12(2)20(11)15(21)22-16(4,5)6/h7-8,11-12H,9-10H2,1-6H3/t11-,12+
InChIKeyYKYFLRLAHBFQOC-TXEJJXNPSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate (CID 156524124) is tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate is Cc1ncc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)cn1.
What is the InChIKey of tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate?
The InChIKey is YKYFLRLAHBFQOC-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11-9-19(14-7-17-13(3)18-8-14)10-12(2)20(11)15(21)22-16(4,5)6/h7-8,11-12H,9-10H2,1-6H3/t11-,12+.
What are the key properties of tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate?
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 156524124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).