3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine

C106H101BrF3I4N17O17 — CID 162208340

IUPAC3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(=O)CC(=O)c1ccc(OC)c(I)c1.CCC(=O)OC.CCc1nc2ncc(C)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(C#N)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(I)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(OC)c(I)c1.COc1ccc(C(C)=O)cc1.COc1ccc(C(C)=O)cc1I.Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H13BrN4O2.C17H16IN3O2.C17H14N4O2.C16H14IN3O2.C12H13IO3.C9H9IO2.C9H10O2.C5H4F3N3.C4H8O2/c1-3-13-14(22-8-9(2)7-20-17(22)21-13)16(24)10-4-11(6-19)15(23)12(18)5-10;1-4-13-15(21-9-10(2)8-19-17(21)20-13)16(22)11-5-6-14(23-3)12(18)7-11;1-3-13-15(21-9-10(2)8-19-17(21)20-13)16(23)11-4-5-14(22)12(6-11)7-18;1-3-12-14(20-8-9(2)7-18-16(20)19-12)15(22)10-4-5-13(21)11(17)6-10;1-3-9(14)7-11(15)8-4-5-12(16-2)10(13)6-8;1-6(11)7-3-4-9(12-2)8(10)5-7;1-7(10)8-3-5-9(11-2)6-4-8;6-5(7,8)3-1-10-4(9)11-2-3;1-3-4(5)6-2/h4-5,7-8,23H,3H2,1-2H3;5-9H,4H2,1-3H3;4-6,8-9,22H,3H2,1-2H3;4-8,21H,3H2,1-2H3;4-6H,3,7H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3;1-2H,(H2,9,10,11);3H2,1-2H3
InChIKeyZSMQLHRLVRVDLC-UHFFFAOYSA-N
MW2529.59 g/mol
LogP21.06
Rot. Bonds23

About 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine

3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162208340) has the molecular formula C106H101BrF3I4N17O17 and a molecular weight of 2529.59 g/mol. Its IUPAC name is 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162208340
Molecular FormulaC106H101BrF3I4N17O17
Molecular Weight2529.59 g/mol
Exact Mass2527.29
IUPAC Name3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC(=O)CC(=O)c1ccc(OC)c(I)c1.CCC(=O)OC.CCc1nc2ncc(C)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(C#N)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(I)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(OC)c(I)c1.COc1ccc(C(C)=O)cc1.COc1ccc(C(C)=O)cc1I.Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C17H13BrN4O2.C17H16IN3O2.C17H14N4O2.C16H14IN3O2.C12H13IO3.C9H9IO2.C9H10O2.C5H4F3N3.C4H8O2/c1-3-13-14(22-8-9(2)7-20-17(22)21-13)16(24)10-4-11(6-19)15(23)12(18)5-10;1-4-13-15(21-9-10(2)8-19-17(21)20-13)16(22)11-5-6-14(23-3)12(18)7-11;1-3-13-15(21-9-10(2)8-19-17(21)20-13)16(23)11-4-5-14(22)12(6-11)7-18;1-3-12-14(20-8-9(2)7-18-16(20)19-12)15(22)10-4-5-13(21)11(17)6-10;1-3-9(14)7-11(15)8-4-5-12(16-2)10(13)6-8;1-6(11)7-3-4-9(12-2)8(10)5-7;1-7(10)8-3-5-9(11-2)6-4-8;6-5(7,8)3-1-10-4(9)11-2-3;1-3-4(5)6-2/h4-5,7-8,23H,3H2,1-2H3;5-9H,4H2,1-3H3;4-6,8-9,22H,3H2,1-2H3;4-8,21H,3H2,1-2H3;4-6H,3,7H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3;1-2H,(H2,9,10,11);3H2,1-2H3
InChIKeyZSMQLHRLVRVDLC-UHFFFAOYSA-N
XLogP21.06
TPSA480.61 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002529.59
LogP ≤ 521.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine (CID 162208340) is 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine is CCC(=O)CC(=O)c1ccc(OC)c(I)c1.CCC(=O)OC.CCc1nc2ncc(C)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(C#N)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(I)c1.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(OC)c(I)c1.COc1ccc(C(C)=O)cc1.COc1ccc(C(C)=O)cc1I.Nc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZSMQLHRLVRVDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2.C17H16IN3O2.C17H14N4O2.C16H14IN3O2.C12H13IO3.C9H9IO2.C9H10O2.C5H4F3N3.C4H8O2/c1-3-13-14(22-8-9(2)7-20-17(22)21-13)16(24)10-4-11(6-19)15(23)12(18)5-10;1-4-13-15(21-9-10(2)8-19-17(21)20-13)16(22)11-5-6-14(23-3)12(18)7-11;1-3-13-15(21-9-10(2)8-19-17(21)20-13)16(23)11-4-5-14(22)12(6-11)7-18;1-3-12-14(20-8-9(2)7-18-16(20)19-12)15(22)10-4-5-13(21)11(17)6-10;1-3-9(14)7-11(15)8-4-5-12(16-2)10(13)6-8;1-6(11)7-3-4-9(12-2)8(10)5-7;1-7(10)8-3-5-9(11-2)6-4-8;6-5(7,8)3-1-10-4(9)11-2-3;1-3-4(5)6-2/h4-5,7-8,23H,3H2,1-2H3;5-9H,4H2,1-3H3;4-6,8-9,22H,3H2,1-2H3;4-8,21H,3H2,1-2H3;4-6H,3,7H2,1-2H3;3-5H,1-2H3;3-6H,1-2H3;1-2H,(H2,9,10,11);3H2,1-2H3.
What are the key properties of 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine?
3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2529.59 g/mol, XLogP of 21.06, 23 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;5-(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(3-iodo-4-methoxyphenyl)methanone;1-(3-iodo-4-methoxyphenyl)ethanone;1-(3-iodo-4-methoxyphenyl)pentane-1,3-dione;1-(4-methoxyphenyl)ethanone;methyl propanoate;5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162208340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).