N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid

C47H42BBrN12O6 — CID 159091790

IUPACN-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid
SMILESC.Cc1nc(C)c(C(=O)Nc2cccc(-c3nc4ncc(-c5ccccc5)cn4n3)c2)o1.Cc1nc(C)c(C(=O)Nc2cccc(-c3nc4ncc(Br)cn4n3)c2)o1.OB(O)c1ccccc1
InChIInChI=1S/C23H18N6O2.C17H13BrN6O2.C6H7BO2.CH4/c1-14-20(31-15(2)25-14)22(30)26-19-10-6-9-17(11-19)21-27-23-24-12-18(13-29(23)28-21)16-7-4-3-5-8-16;1-9-14(26-10(2)20-9)16(25)21-13-5-3-4-11(6-13)15-22-17-19-7-12(18)8-24(17)23-15;8-7(9)6-4-2-1-3-5-6;/h3-13H,1-2H3,(H,26,30);3-8H,1-2H3,(H,21,25);1-5,8-9H;1H4
InChIKeyKCDSJWWEMGIVOL-UHFFFAOYSA-N
MW961.65 g/mol
LogP7.73
Rot. Bonds8

About N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid

N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid (PubChem CID 159091790) has the molecular formula C47H42BBrN12O6 and a molecular weight of 961.65 g/mol. Its IUPAC name is N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid.

Molecular Properties

Compound NameN-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid
PubChem CID159091790
Molecular FormulaC47H42BBrN12O6
Molecular Weight961.65 g/mol
Exact Mass960.26
IUPAC NameN-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid
SMILESC.Cc1nc(C)c(C(=O)Nc2cccc(-c3nc4ncc(-c5ccccc5)cn4n3)c2)o1.Cc1nc(C)c(C(=O)Nc2cccc(-c3nc4ncc(Br)cn4n3)c2)o1.OB(O)c1ccccc1
InChIInChI=1S/C23H18N6O2.C17H13BrN6O2.C6H7BO2.CH4/c1-14-20(31-15(2)25-14)22(30)26-19-10-6-9-17(11-19)21-27-23-24-12-18(13-29(23)28-21)16-7-4-3-5-8-16;1-9-14(26-10(2)20-9)16(25)21-13-5-3-4-11(6-13)15-22-17-19-7-12(18)8-24(17)23-15;8-7(9)6-4-2-1-3-5-6;/h3-13H,1-2H3,(H,26,30);3-8H,1-2H3,(H,21,25);1-5,8-9H;1H4
InChIKeyKCDSJWWEMGIVOL-UHFFFAOYSA-N
XLogP7.73
TPSA236.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.65
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid?
The IUPAC name of N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid (CID 159091790) is N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid.
What is the SMILES notation for N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid?
The canonical SMILES for N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid is C.Cc1nc(C)c(C(=O)Nc2cccc(-c3nc4ncc(-c5ccccc5)cn4n3)c2)o1.Cc1nc(C)c(C(=O)Nc2cccc(-c3nc4ncc(Br)cn4n3)c2)o1.OB(O)c1ccccc1.
What is the InChIKey of N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid?
The InChIKey is KCDSJWWEMGIVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2.C17H13BrN6O2.C6H7BO2.CH4/c1-14-20(31-15(2)25-14)22(30)26-19-10-6-9-17(11-19)21-27-23-24-12-18(13-29(23)28-21)16-7-4-3-5-8-16;1-9-14(26-10(2)20-9)16(25)21-13-5-3-4-11(6-13)15-22-17-19-7-12(18)8-24(17)23-15;8-7(9)6-4-2-1-3-5-6;/h3-13H,1-2H3,(H,26,30);3-8H,1-2H3,(H,21,25);1-5,8-9H;1H4.
What are the key properties of N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid?
N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid has a molecular weight of 961.65 g/mol, XLogP of 7.73, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2,4-dimethyl-N-[3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-oxazole-5-carboxamide;methane;phenylboronic acid is sourced from PubChem (CID 159091790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).