2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine

C15H22BN3O2 — CID 67249052

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine
SMILESCC1(C)OB(C2=CCN(c3ncccn3)CC2)OC1(C)C
InChIInChI=1S/C15H22BN3O2/c1-14(2)15(3,4)21-16(20-14)12-6-10-19(11-7-12)13-17-8-5-9-18-13/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyGQGCRMSNGVANQA-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.24
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine (PubChem CID 67249052) has the molecular formula C15H22BN3O2 and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine
PubChem CID67249052
Molecular FormulaC15H22BN3O2
Molecular Weight287.17 g/mol
Exact Mass287.18
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine
SMILESCC1(C)OB(C2=CCN(c3ncccn3)CC2)OC1(C)C
InChIInChI=1S/C15H22BN3O2/c1-14(2)15(3,4)21-16(20-14)12-6-10-19(11-7-12)13-17-8-5-9-18-13/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyGQGCRMSNGVANQA-UHFFFAOYSA-N
XLogP2.24
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine (CID 67249052) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine is CC1(C)OB(C2=CCN(c3ncccn3)CC2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine?
The InChIKey is GQGCRMSNGVANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O2/c1-14(2)15(3,4)21-16(20-14)12-6-10-19(11-7-12)13-17-8-5-9-18-13/h5-6,8-9H,7,10-11H2,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine has a molecular weight of 287.17 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine is sourced from PubChem (CID 67249052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).