2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane

C67H74BBr2ClN10O10 — CID 159367544

IUPAC2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(C)(OC)OC.Cc1cc(N)c(O)cc1Br.Cc1nc2cc(C)c(-c3ccc(N)nc3)cc2o1.Cc1nc2cc(C)c(-c3ccc(NC(=O)c4ccccc4Cl)nc3)cc2o1.Cc1nc2cc(C)c(Br)cc2o1
InChIInChI=1S/C21H16ClN3O2.C14H13N3O.C11H17BN2O2.C9H8BrNO.C7H8BrNO.C5H12O3/c1-12-9-18-19(27-13(2)24-18)10-16(12)14-7-8-20(23-11-14)25-21(26)15-5-3-4-6-17(15)22;1-8-5-12-13(18-9(2)17-12)6-11(8)10-3-4-14(15)16-7-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-5-3-8-9(4-7(5)10)12-6(2)11-8;1-4-2-6(9)7(10)3-5(4)8;1-5(6-2,7-3)8-4/h3-11H,1-2H3,(H,23,25,26);3-7H,1-2H3,(H2,15,16);5-7H,1-4H3,(H2,13,14);3-4H,1-2H3;2-3,10H,9H2,1H3;1-4H3
InChIKeyLJHZYKFYOOMAKF-UHFFFAOYSA-N
MW1385.46 g/mol
LogP15.32
Rot. Bonds8

About 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane

2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane (PubChem CID 159367544) has the molecular formula C67H74BBr2ClN10O10 and a molecular weight of 1385.46 g/mol. Its IUPAC name is 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane.

Molecular Properties

Compound Name2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane
PubChem CID159367544
Molecular FormulaC67H74BBr2ClN10O10
Molecular Weight1385.46 g/mol
Exact Mass1382.37
IUPAC Name2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(C)(OC)OC.Cc1cc(N)c(O)cc1Br.Cc1nc2cc(C)c(-c3ccc(N)nc3)cc2o1.Cc1nc2cc(C)c(-c3ccc(NC(=O)c4ccccc4Cl)nc3)cc2o1.Cc1nc2cc(C)c(Br)cc2o1
InChIInChI=1S/C21H16ClN3O2.C14H13N3O.C11H17BN2O2.C9H8BrNO.C7H8BrNO.C5H12O3/c1-12-9-18-19(27-13(2)24-18)10-16(12)14-7-8-20(23-11-14)25-21(26)15-5-3-4-6-17(15)22;1-8-5-12-13(18-9(2)17-12)6-11(8)10-3-4-14(15)16-7-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-5-3-8-9(4-7(5)10)12-6(2)11-8;1-4-2-6(9)7(10)3-5(4)8;1-5(6-2,7-3)8-4/h3-11H,1-2H3,(H,23,25,26);3-7H,1-2H3,(H2,15,16);5-7H,1-4H3,(H2,13,14);3-4H,1-2H3;2-3,10H,9H2,1H3;1-4H3
InChIKeyLJHZYKFYOOMAKF-UHFFFAOYSA-N
XLogP15.32
TPSA290.30 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.46
LogP ≤ 515.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide
CID 58487274
N-[5-(5-chloro-2,1,3-benzothiadiazol-6-yl)-2-pyridinyl]-2,6-difluorobenzamide;2-chloro-N-[5-(5-chloro-2,1,3-benzothiadiazol-6-yl)-2-pyridinyl]benzamide;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;2,6-difluoro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]-2,6-difluorobenzamide;N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]-2-fluorobenzamide;2-fluoro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide
CID 159937794
N-[5-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide
CID 58487125
4-bromo-1-(2,5-difluorophenyl)-3-methylpyrazole;4-bromo-5-methyl-1H-pyrazole;2,6-difluorobenzoyl chloride;(2,5-difluorophenyl)boronic acid;bis(5-[1-(2,5-difluorophenyl)-3-methylpyrazol-4-yl]pyridin-2-amine);N-[5-[1-(2,5-difluorophenyl)-3-methylpyrazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 160641510
methyl 4-chloro-3-[6-[(2-methylbenzoyl)amino]-3-pyridinyl]benzoate
CID 24775351
2-chloro-N-[5-(6-chloro-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]benzamide
CID 58487233
5-bromopyrimidine;2-chloroacetyl chloride;1-chloro-3-(5-pyrimidin-5-yl-2-pyridinyl)propan-2-one;5-pyrimidin-5-ylpyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157350294
N-(5-bromo-4-methyl-2-pyridinyl)-3-chloro-2-methylbenzamide
CID 107096916
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
CID 112772424
N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-chlorobenzamide;N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide;N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide;2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]benzamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-fluoro-2-methoxybenzamide;N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methoxybenzamide
CID 158845678
2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-5-chloropyridine-4-carboxamide
CID 114923983
2-chloro-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 3512132

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane?
The IUPAC name of 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane (CID 159367544) is 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane.
What is the SMILES notation for 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane?
The canonical SMILES for 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(C)(OC)OC.Cc1cc(N)c(O)cc1Br.Cc1nc2cc(C)c(-c3ccc(N)nc3)cc2o1.Cc1nc2cc(C)c(-c3ccc(NC(=O)c4ccccc4Cl)nc3)cc2o1.Cc1nc2cc(C)c(Br)cc2o1.
What is the InChIKey of 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane?
The InChIKey is LJHZYKFYOOMAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2.C14H13N3O.C11H17BN2O2.C9H8BrNO.C7H8BrNO.C5H12O3/c1-12-9-18-19(27-13(2)24-18)10-16(12)14-7-8-20(23-11-14)25-21(26)15-5-3-4-6-17(15)22;1-8-5-12-13(18-9(2)17-12)6-11(8)10-3-4-14(15)16-7-10;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-5-3-8-9(4-7(5)10)12-6(2)11-8;1-4-2-6(9)7(10)3-5(4)8;1-5(6-2,7-3)8-4/h3-11H,1-2H3,(H,23,25,26);3-7H,1-2H3,(H2,15,16);5-7H,1-4H3,(H2,13,14);3-4H,1-2H3;2-3,10H,9H2,1H3;1-4H3.
What are the key properties of 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane?
2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane has a molecular weight of 1385.46 g/mol, XLogP of 15.32, 8 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-methylphenol;6-bromo-2,5-dimethyl-1,3-benzoxazole;2-chloro-N-[5-(2,5-dimethyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(2,5-dimethyl-1,3-benzoxazol-6-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;1,1,1-trimethoxyethane is sourced from PubChem (CID 159367544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).