acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C53H59BrN10O10 — CID 158696451

IUPACacetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(=O)O.COc1ccc(-c2cnc(-c3ncc(-c4cnc(OCC(C)(C)C(=O)O)cc4C)cn3)[nH]2)cc1.O=C(CBr)c1ccc(CO)cc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(C)=O)cc2C)cn1
InChIInChI=1S/C25H25N5O4.C17H21N5O2.C9H9BrO2.C2H4O2/c1-15-9-21(34-14-25(2,3)24(31)32)26-12-19(15)17-10-27-22(28-11-17)23-29-13-20(30-23)16-5-7-18(33-4)8-6-16;1-10-5-14(24-9-17(3,4)11(2)23)20-8-13(10)12-6-21-16(15(18)19)22-7-12;10-5-9(12)8-3-1-7(6-11)2-4-8;1-2(3)4/h5-13H,14H2,1-4H3,(H,29,30)(H,31,32);5-8H,9H2,1-4H3,(H3,18,19);1-4,11H,5-6H2;1H3,(H,3,4)
InChIKeyGGRZMGXXZBYOHN-UHFFFAOYSA-N
MW1076.02 g/mol
LogP8.37
Rot. Bonds17

About acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 158696451) has the molecular formula C53H59BrN10O10 and a molecular weight of 1076.02 g/mol. Its IUPAC name is acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Nameacetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID158696451
Molecular FormulaC53H59BrN10O10
Molecular Weight1076.02 g/mol
Exact Mass1074.36
IUPAC Nameacetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(=O)O.COc1ccc(-c2cnc(-c3ncc(-c4cnc(OCC(C)(C)C(=O)O)cc4C)cn3)[nH]2)cc1.O=C(CBr)c1ccc(CO)cc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(C)=O)cc2C)cn1
InChIInChI=1S/C25H25N5O4.C17H21N5O2.C9H9BrO2.C2H4O2/c1-15-9-21(34-14-25(2,3)24(31)32)26-12-19(15)17-10-27-22(28-11-17)23-29-13-20(30-23)16-5-7-18(33-4)8-6-16;1-10-5-14(24-9-17(3,4)11(2)23)20-8-13(10)12-6-21-16(15(18)19)22-7-12;10-5-9(12)8-3-1-7(6-11)2-4-8;1-2(3)4/h5-13H,14H2,1-4H3,(H,29,30)(H,31,32);5-8H,9H2,1-4H3,(H3,18,19);1-4,11H,5-6H2;1H3,(H,3,4)
InChIKeyGGRZMGXXZBYOHN-UHFFFAOYSA-N
XLogP8.37
TPSA312.55 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001076.02
LogP ≤ 58.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

CID 159626911
CID 159626911
CID 160915589
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CID 161926159
CID 161926159
CID 176540447
CID 176540447
CID 176544316
CID 176544316
CID 118134523
CID 118134523
CID 118134533
CID 118134533
CID 118134535
CID 118134535
CID 118134541
CID 118134541
CID 118134543
CID 118134543
CID 118134544
CID 118134544
CID 123856299
CID 123856299

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 158696451) is acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CC(=O)O.COc1ccc(-c2cnc(-c3ncc(-c4cnc(OCC(C)(C)C(=O)O)cc4C)cn3)[nH]2)cc1.O=C(CBr)c1ccc(CO)cc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(C)=O)cc2C)cn1.
What is the InChIKey of acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is GGRZMGXXZBYOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4.C17H21N5O2.C9H9BrO2.C2H4O2/c1-15-9-21(34-14-25(2,3)24(31)32)26-12-19(15)17-10-27-22(28-11-17)23-29-13-20(30-23)16-5-7-18(33-4)8-6-16;1-10-5-14(24-9-17(3,4)11(2)23)20-8-13(10)12-6-21-16(15(18)19)22-7-12;10-5-9(12)8-3-1-7(6-11)2-4-8;1-2(3)4/h5-13H,14H2,1-4H3,(H,29,30)(H,31,32);5-8H,9H2,1-4H3,(H3,18,19);1-4,11H,5-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 1076.02 g/mol, XLogP of 8.37, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-bromo-1-[4-(hydroxymethyl)phenyl]ethanone;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide;3-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 158696451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).