(4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid

C5H8BN3O4 — CID 45091353

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid
SMILESCOc1nc(OC)nc(B(O)O)n1
InChIInChI=1S/C5H8BN3O4/c1-12-4-7-3(6(10)11)8-5(9-4)13-2/h10-11H,1-2H3
InChIKeyFUIPMSLQLPEKQC-UHFFFAOYSA-N
MW184.95 g/mol
LogP-2.43
Rot. Bonds3

About (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid

(4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid (PubChem CID 45091353) has the molecular formula C5H8BN3O4 and a molecular weight of 184.95 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid
PubChem CID45091353
Molecular FormulaC5H8BN3O4
Molecular Weight184.95 g/mol
Exact Mass185.06
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid
SMILESCOc1nc(OC)nc(B(O)O)n1
InChIInChI=1S/C5H8BN3O4/c1-12-4-7-3(6(10)11)8-5(9-4)13-2/h10-11H,1-2H3
InChIKeyFUIPMSLQLPEKQC-UHFFFAOYSA-N
XLogP-2.43
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.95
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Trimethoxy-1,3,5-triazine
CID 13419
(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxyboronic acid
CID 134954843
2,4,6-Trimethoxy-1-oxido-1,3,5-triazin-1-ium
CID 19901967
4,6-Dimethoxy-1,3,5-triazin-2-olate
CID 86306186
2-Hydroperoxy-4,6-dimethoxy-1,3,5-triazine
CID 168950513

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid (CID 45091353) is (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid is COc1nc(OC)nc(B(O)O)n1.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid?
The InChIKey is FUIPMSLQLPEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BN3O4/c1-12-4-7-3(6(10)11)8-5(9-4)13-2/h10-11H,1-2H3.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid?
(4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid has a molecular weight of 184.95 g/mol, XLogP of -2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl)boronic acid is sourced from PubChem (CID 45091353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).