acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide

C76H80BrN15O10 — CID 161175062

IUPACacetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide
SMILESCC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3ncc(-c4ccccc4)[nH]3)nc2)cn1.CC(=O)O.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(-c3ccccc3)[nH]2)nc1.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(C)=O)cc2C)cn1
InChIInChI=1S/C25H25N5O2.C24H23N5O3.C17H21N5O2.C8H7BrO.C2H4O2/c1-16-10-22(32-15-25(3,4)17(2)31)26-13-20(16)19-11-27-23(28-12-19)24-29-14-21(30-24)18-8-6-5-7-9-18;1-15-9-20(32-14-24(2,3)23(30)31)25-12-18(15)17-10-26-21(27-11-17)22-28-13-19(29-22)16-7-5-4-6-8-16;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;9-6-8(10)7-4-2-1-3-5-7;1-2(3)4/h5-14H,15H2,1-4H3,(H,29,30);4-13H,14H2,1-3H3,(H,28,29)(H,30,31);5-8H,9H2,1-4H3,(H3,18,19);1-5H,6H2;1H3,(H,3,4)
InChIKeyNFFDXLSUEWLISF-UHFFFAOYSA-N
MW1443.47 g/mol
LogP13.77
Rot. Bonds22

About acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide

acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide (PubChem CID 161175062) has the molecular formula C76H80BrN15O10 and a molecular weight of 1443.47 g/mol. Its IUPAC name is acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide.

Molecular Properties

Compound Nameacetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide
PubChem CID161175062
Molecular FormulaC76H80BrN15O10
Molecular Weight1443.47 g/mol
Exact Mass1441.54
IUPAC Nameacetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide
SMILESCC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3ncc(-c4ccccc4)[nH]3)nc2)cn1.CC(=O)O.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(-c3ccccc3)[nH]2)nc1.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(C)=O)cc2C)cn1
InChIInChI=1S/C25H25N5O2.C24H23N5O3.C17H21N5O2.C8H7BrO.C2H4O2/c1-16-10-22(32-15-25(3,4)17(2)31)26-13-20(16)19-11-27-23(28-12-19)24-29-14-21(30-24)18-8-6-5-7-9-18;1-15-9-20(32-14-24(2,3)23(30)31)25-12-18(15)17-10-26-21(27-11-17)22-28-13-19(29-22)16-7-5-4-6-8-16;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;9-6-8(10)7-4-2-1-3-5-7;1-2(3)4/h5-14H,15H2,1-4H3,(H,29,30);4-13H,14H2,1-3H3,(H,28,29)(H,30,31);5-8H,9H2,1-4H3,(H3,18,19);1-5H,6H2;1H3,(H,3,4)
InChIKeyNFFDXLSUEWLISF-UHFFFAOYSA-N
XLogP13.77
TPSA376.74 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.47
LogP ≤ 513.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide?
The IUPAC name of acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide (CID 161175062) is acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide.
What is the SMILES notation for acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide?
The canonical SMILES for acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide is CC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3ncc(-c4ccccc4)[nH]3)nc2)cn1.CC(=O)O.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(-c3ccccc3)[nH]2)nc1.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1ncc(-c2cnc(OCC(C)(C)C(C)=O)cc2C)cn1.
What is the InChIKey of acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide?
The InChIKey is NFFDXLSUEWLISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.C24H23N5O3.C17H21N5O2.C8H7BrO.C2H4O2/c1-16-10-22(32-15-25(3,4)17(2)31)26-13-20(16)19-11-27-23(28-12-19)24-29-14-21(30-24)18-8-6-5-7-9-18;1-15-9-20(32-14-24(2,3)23(30)31)25-12-18(15)17-10-26-21(27-11-17)22-28-13-19(29-22)16-7-5-4-6-8-16;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;9-6-8(10)7-4-2-1-3-5-7;1-2(3)4/h5-14H,15H2,1-4H3,(H,29,30);4-13H,14H2,1-3H3,(H,28,29)(H,30,31);5-8H,9H2,1-4H3,(H3,18,19);1-5H,6H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide?
acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide has a molecular weight of 1443.47 g/mol, XLogP of 13.77, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-bromo-1-phenylethanone;3,3-dimethyl-4-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]butan-2-one;2,2-dimethyl-3-[[4-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;5-[6-(2,2-dimethyl-3-oxobutoxy)-4-methyl-3-pyridinyl]pyrimidine-2-carboximidamide is sourced from PubChem (CID 161175062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).