benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C21H25BBrN3O4 — CID 170813745

IUPACbenzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ncc(Br)cn2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C21H25BBrN3O4/c1-20(2)21(3,4)30-22(29-20)16(10-18-24-12-17(23)13-25-18)11-26-19(27)28-14-15-8-6-5-7-9-15/h5-10,12-13H,11,14H2,1-4H3,(H,26,27)
InChIKeyZCYHLBFGEGSWNW-UHFFFAOYSA-N
MW474.16 g/mol
LogP4.18
Rot. Bonds6

About benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813745) has the molecular formula C21H25BBrN3O4 and a molecular weight of 474.16 g/mol. Its IUPAC name is benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813745
Molecular FormulaC21H25BBrN3O4
Molecular Weight474.16 g/mol
Exact Mass473.11
IUPAC Namebenzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ncc(Br)cn2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C21H25BBrN3O4/c1-20(2)21(3,4)30-22(29-20)16(10-18-24-12-17(23)13-25-18)11-26-19(27)28-14-15-8-6-5-7-9-15/h5-10,12-13H,11,14H2,1-4H3,(H,26,27)
InChIKeyZCYHLBFGEGSWNW-UHFFFAOYSA-N
XLogP4.18
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.16
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(5-bromo-2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813792
benzyl N-[3-(5-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812305
benzyl N-[3-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314
benzyl N-[3-(5-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812509
benzyl N-[3-[5-(hydroxymethyl)-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812624
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812526
benzyl N-[3-(5-amino-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812260
benzyl N-[3-(2-bromo-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813773
benzyl N-[3-(3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812344
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(6-formyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812626
benzyl N-[3-(5-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812511

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813745) is benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ncc(Br)cn2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is ZCYHLBFGEGSWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BBrN3O4/c1-20(2)21(3,4)30-22(29-20)16(10-18-24-12-17(23)13-25-18)11-26-19(27)28-14-15-8-6-5-7-9-15/h5-10,12-13H,11,14H2,1-4H3,(H,26,27).
What are the key properties of benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 474.16 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-bromopyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).