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

C12H21BN4O4 — CID 155897484

IUPAC[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
SMILESCN(CCNc1ncc(B(O)O)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21BN4O4/c1-12(2,3)21-11(18)17(4)6-5-14-10-15-7-9(8-16-10)13(19)20/h7-8,19-20H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyBQLQZUASIWSDMM-UHFFFAOYSA-N
MW296.14 g/mol
LogP-0.56
Rot. Bonds5

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

[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid (PubChem CID 155897484) has the molecular formula C12H21BN4O4 and a molecular weight of 296.14 g/mol. Its IUPAC name is [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
PubChem CID155897484
Molecular FormulaC12H21BN4O4
Molecular Weight296.14 g/mol
Exact Mass296.17
IUPAC Name[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid
SMILESCN(CCNc1ncc(B(O)O)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21BN4O4/c1-12(2,3)21-11(18)17(4)6-5-14-10-15-7-9(8-16-10)13(19)20/h7-8,19-20H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyBQLQZUASIWSDMM-UHFFFAOYSA-N
XLogP-0.56
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
[4-[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrazin-2-yl]oxyphenyl]boronic acid
CID 123771530
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
[2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid
CID 150778422
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid
CID 165463164
tert-butyl N-methyl-N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 103792918
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-methyl-N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913871
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800

Frequently Asked Questions

What is the IUPAC name of [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid (CID 155897484) is [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid is CN(CCNc1ncc(B(O)O)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid?
The InChIKey is BQLQZUASIWSDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN4O4/c1-12(2,3)21-11(18)17(4)6-5-14-10-15-7-9(8-16-10)13(19)20/h7-8,19-20H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid?
[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid has a molecular weight of 296.14 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 155897484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).