[2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C14H24BN3O5 — CID 75493079

IUPAC[2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOC(=O)N(C)c1ncc(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C14H24BN3O5/c1-7-22-12(19)18(6)11-16-8-10(9-17-11)15(21)23-14(4,5)13(2,3)20/h8-9,20-21H,7H2,1-6H3
InChIKeyWIHWDRYEUHJONX-UHFFFAOYSA-N
MW325.17 g/mol
LogP0.32
Rot. Bonds6

About [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 75493079) has the molecular formula C14H24BN3O5 and a molecular weight of 325.17 g/mol. Its IUPAC name is [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID75493079
Molecular FormulaC14H24BN3O5
Molecular Weight325.17 g/mol
Exact Mass325.18
IUPAC Name[2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOC(=O)N(C)c1ncc(B(O)OC(C)(C)C(C)(C)O)cn1
InChIInChI=1S/C14H24BN3O5/c1-7-22-12(19)18(6)11-16-8-10(9-17-11)15(21)23-14(4,5)13(2,3)20/h8-9,20-21H,7H2,1-6H3
InChIKeyWIHWDRYEUHJONX-UHFFFAOYSA-N
XLogP0.32
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 50.32
H-Bond Donors ≤ 52
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 [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 75493079) is [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCOC(=O)N(C)c1ncc(B(O)OC(C)(C)C(C)(C)O)cn1.
What is the InChIKey of [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is WIHWDRYEUHJONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BN3O5/c1-7-22-12(19)18(6)11-16-8-10(9-17-11)15(21)23-14(4,5)13(2,3)20/h8-9,20-21H,7H2,1-6H3.
What are the key properties of [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 325.17 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxycarbonyl(methyl)amino]pyrimidin-5-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 75493079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).