tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

C19H31BN4O4 — CID 46739020

IUPACtert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h12-13H,8-11H2,1-7H3
InChIKeyYODSUBUWTUTLAZ-UHFFFAOYSA-N
MW390.29 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 46739020) has the molecular formula C19H31BN4O4 and a molecular weight of 390.29 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID46739020
Molecular FormulaC19H31BN4O4
Molecular Weight390.29 g/mol
Exact Mass390.24
IUPAC Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h12-13H,8-11H2,1-7H3
InChIKeyYODSUBUWTUTLAZ-UHFFFAOYSA-N
XLogP1.83
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 46739020) is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is YODSUBUWTUTLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h12-13H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 390.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46739020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).