2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine

C18H20BN3O2 — CID 90224392

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3cn4cccnc4n3)cc2)OC1(C)C
InChIInChI=1S/C18H20BN3O2/c1-17(2)18(3,4)24-19(23-17)14-8-6-13(7-9-14)15-12-22-11-5-10-20-16(22)21-15/h5-12H,1-4H3
InChIKeyZXTCMQOWJGJIFW-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.70
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine (PubChem CID 90224392) has the molecular formula C18H20BN3O2 and a molecular weight of 321.19 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine
PubChem CID90224392
Molecular FormulaC18H20BN3O2
Molecular Weight321.19 g/mol
Exact Mass321.16
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine
SMILESCC1(C)OB(c2ccc(-c3cn4cccnc4n3)cc2)OC1(C)C
InChIInChI=1S/C18H20BN3O2/c1-17(2)18(3,4)24-19(23-17)14-8-6-13(7-9-14)15-12-22-11-5-10-20-16(22)21-15/h5-12H,1-4H3
InChIKeyZXTCMQOWJGJIFW-UHFFFAOYSA-N
XLogP2.70
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.70
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)phenyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine (CID 90224392) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine is CC1(C)OB(c2ccc(-c3cn4cccnc4n3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine?
The InChIKey is ZXTCMQOWJGJIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O2/c1-17(2)18(3,4)24-19(23-17)14-8-6-13(7-9-14)15-12-22-11-5-10-20-16(22)21-15/h5-12H,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyrimidine has a molecular weight of 321.19 g/mol, XLogP of 2.70, 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)phenyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 90224392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).