tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

C18H30N4O2 — CID 133499466

IUPACtert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccnc(C(C)(C)C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N4O2/c1-13-12-21(10-11-22(13)16(23)24-18(5,6)7)14-8-9-19-15(20-14)17(2,3)4/h8-9,13H,10-12H2,1-7H3/t13-/m1/s1
InChIKeyKRSFFICTEGSDLM-CYBMUJFWSA-N
MW334.46 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 133499466) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID133499466
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Nametert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccnc(C(C)(C)C)n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N4O2/c1-13-12-21(10-11-22(13)16(23)24-18(5,6)7)14-8-9-19-15(20-14)17(2,3)4/h8-9,13H,10-12H2,1-7H3/t13-/m1/s1
InChIKeyKRSFFICTEGSDLM-CYBMUJFWSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (CID 133499466) is tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccnc(C(C)(C)C)n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is KRSFFICTEGSDLM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-12-21(10-11-22(13)16(23)24-18(5,6)7)14-8-9-19-15(20-14)17(2,3)4/h8-9,13H,10-12H2,1-7H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 133499466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).