[2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid

C10H16BN3O4 — CID 150778422

IUPAC[2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C(C)(C)CNc1ncc(B(O)O)cn1
InChIInChI=1S/C10H16BN3O4/c1-10(2,8(15)18-3)6-14-9-12-4-7(5-13-9)11(16)17/h4-5,16-17H,6H2,1-3H3,(H,12,13,14)
InChIKeyKBIWEJIOGGQBIO-UHFFFAOYSA-N
MW253.07 g/mol
LogP-1.23
Rot. Bonds5

About [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid

[2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid (PubChem CID 150778422) has the molecular formula C10H16BN3O4 and a molecular weight of 253.07 g/mol. Its IUPAC name is [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid
PubChem CID150778422
Molecular FormulaC10H16BN3O4
Molecular Weight253.07 g/mol
Exact Mass253.12
IUPAC Name[2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C(C)(C)CNc1ncc(B(O)O)cn1
InChIInChI=1S/C10H16BN3O4/c1-10(2,8(15)18-3)6-14-9-12-4-7(5-13-9)11(16)17/h4-5,16-17H,6H2,1-3H3,(H,12,13,14)
InChIKeyKBIWEJIOGGQBIO-UHFFFAOYSA-N
XLogP-1.23
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.07
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid with MolForge

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Related Compounds

Methyl 2-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)acetate
CID 68955365
Methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
CID 75482582
Methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80797127
methyl (2S)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
CID 97326057
methyl (2R)-3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
CID 97326058
3-[(5-Fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 104605903
3-[(5-Fluoropyrimidin-2-yl)amino]-2,2-dimethylpropanoic acid
CID 104606000
2-[[(5-Fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid
CID 104606010
Methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate
CID 104606565
Methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
CID 115749851
Ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
CID 115750024
2,2-Difluoro-3-[(5-methylpyrimidin-2-yl)amino]propanoic acid
CID 130600685

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid (CID 150778422) is [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid is COC(=O)C(C)(C)CNc1ncc(B(O)O)cn1.
What is the InChIKey of [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid?
The InChIKey is KBIWEJIOGGQBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BN3O4/c1-10(2,8(15)18-3)6-14-9-12-4-7(5-13-9)11(16)17/h4-5,16-17H,6H2,1-3H3,(H,12,13,14).
What are the key properties of [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid?
[2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid has a molecular weight of 253.07 g/mol, XLogP of -1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 150778422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).