5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C38H50B3BrN4O6 — CID 157057935

IUPAC5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cnc(-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C16H19BN2O2.C12H24B2O4.C10H7BrN2/c1-15(2)16(3,4)21-17(20-15)13-10-18-14(19-11-13)12-8-6-5-7-9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h5-11H,1-4H3;1-8H3;1-7H
InChIKeyAAZBDTXZLACPJA-UHFFFAOYSA-N
MW771.18 g/mol
LogP7.60
Rot. Bonds4

About 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157057935) has the molecular formula C38H50B3BrN4O6 and a molecular weight of 771.18 g/mol. Its IUPAC name is 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID157057935
Molecular FormulaC38H50B3BrN4O6
Molecular Weight771.18 g/mol
Exact Mass770.32
IUPAC Name5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cnc(-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C16H19BN2O2.C12H24B2O4.C10H7BrN2/c1-15(2)16(3,4)21-17(20-15)13-10-18-14(19-11-13)12-8-6-5-7-9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h5-11H,1-4H3;1-8H3;1-7H
InChIKeyAAZBDTXZLACPJA-UHFFFAOYSA-N
XLogP7.60
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.18
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-Phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 49758720
5-Methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 140225114
2,4-Diphenyl-6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,5-triazine
CID 141653101
2,4-Diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-1,3,5-triazine
CID 141653106
2,4-Bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 141692780
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
2-Phenyl-4-pyridin-4-yl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 146738434
5-Bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157446446
2-Chloro-5-methylpyrimidine;2-(3,5-difluorophenyl)-5-methylpyrimidine;2-(3,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157587908
5-Bromo-2-(3,5-dimethylphenyl)pyrimidine;(2,6-dimethylphenyl)boronic acid;5-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)pyrimidine;ethane
CID 157782358
2,4-Diphenyl-5-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine;2,4-diphenyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157872248
5-Bromo-2-chloropyrimidine;2,5-diphenylpyrimidine;phenylboronic acid
CID 158256151

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157057935) is 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cnc(-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(-c3ccccc3)nc2)OC1(C)C.
What is the InChIKey of 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is AAZBDTXZLACPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O2.C12H24B2O4.C10H7BrN2/c1-15(2)16(3,4)21-17(20-15)13-10-18-14(19-11-13)12-8-6-5-7-9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h5-11H,1-4H3;1-8H3;1-7H.
What are the key properties of 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 771.18 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-phenylpyrimidine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157057935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).