[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid

C14H22BN3O6 — CID 66545386

IUPAC[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B(O)O)cn1
InChIInChI=1S/C14H22BN3O6/c1-13(2,3)23-11(19)18(12(20)24-14(4,5)6)10-16-7-9(8-17-10)15(21)22/h7-8,21-22H,1-6H3
InChIKeyYFKDVHNYIKJGIX-UHFFFAOYSA-N
MW339.16 g/mol
LogP0.83
Rot. Bonds2

About [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid

[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid (PubChem CID 66545386) has the molecular formula C14H22BN3O6 and a molecular weight of 339.16 g/mol. Its IUPAC name is [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
PubChem CID66545386
Molecular FormulaC14H22BN3O6
Molecular Weight339.16 g/mol
Exact Mass339.16
IUPAC Name[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B(O)O)cn1
InChIInChI=1S/C14H22BN3O6/c1-13(2,3)23-11(19)18(12(20)24-14(4,5)6)10-16-7-9(8-17-10)15(21)22/h7-8,21-22H,1-6H3
InChIKeyYFKDVHNYIKJGIX-UHFFFAOYSA-N
XLogP0.83
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
CID 155897484
tert-butyl N-(5-chloro-4-formylpyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123547852
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid
CID 176673970
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrido[2,3-d]pyrimidine-7-carboxylic acid
CID 138755814
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-[4-(butylamino)-5-hydroxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70856127
[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 86767368
[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 123134912
tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220

Frequently Asked Questions

What is the IUPAC name of [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid (CID 66545386) is [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B(O)O)cn1.
What is the InChIKey of [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid?
The InChIKey is YFKDVHNYIKJGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN3O6/c1-13(2,3)23-11(19)18(12(20)24-14(4,5)6)10-16-7-9(8-17-10)15(21)22/h7-8,21-22H,1-6H3.
What are the key properties of [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid?
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid has a molecular weight of 339.16 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 66545386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).