2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde

C7H7B2N3O3 — CID 21306891

IUPAC2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N(B2CO2)B2CO2)nc1
InChIInChI=1S/C7H7B2N3O3/c13-3-6-1-10-7(11-2-6)12(8-4-14-8)9-5-15-9/h1-3H,4-5H2
InChIKeyOHRZRCXKTWMSJL-UHFFFAOYSA-N
MW202.78 g/mol
LogP-0.79
Rot. Bonds4

About 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde

2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde (PubChem CID 21306891) has the molecular formula C7H7B2N3O3 and a molecular weight of 202.78 g/mol. Its IUPAC name is 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde
PubChem CID21306891
Molecular FormulaC7H7B2N3O3
Molecular Weight202.78 g/mol
Exact Mass203.07
IUPAC Name2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N(B2CO2)B2CO2)nc1
InChIInChI=1S/C7H7B2N3O3/c13-3-6-1-10-7(11-2-6)12(8-4-14-8)9-5-15-9/h1-3H,4-5H2
InChIKeyOHRZRCXKTWMSJL-UHFFFAOYSA-N
XLogP-0.79
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.78
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde (CID 21306891) is 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde is O=Cc1cnc(N(B2CO2)B2CO2)nc1.
What is the InChIKey of 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is OHRZRCXKTWMSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7B2N3O3/c13-3-6-1-10-7(11-2-6)12(8-4-14-8)9-5-15-9/h1-3H,4-5H2.
What are the key properties of 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde?
2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 202.78 g/mol, XLogP of -0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(oxaboriran-2-yl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 21306891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).