3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone

C50H41BrIN11O6 — CID 159008557

IUPAC3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(C)cn12.CCc1c(C(=O)c2ccc(O)c(C#N)c2)nc2ncc(C)cn12.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(I)c1
InChIInChI=1S/C17H13BrN4O2.C17H14N4O2.C16H14IN3O2/c1-3-13-14(21-17-20-7-9(2)8-22(13)17)16(24)10-4-11(6-19)15(23)12(18)5-10;1-3-13-15(20-17-19-8-10(2)9-21(13)17)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/h4-5,7-8,23H,3H2,1-2H3;4-6,8-9,22H,3H2,1-2H3;4-8,21H,3H2,1-2H3
InChIKeyJSFMZHZLXFPSQU-UHFFFAOYSA-N
MW1098.76 g/mol
LogP8.72
Rot. Bonds9

About 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone

3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone (PubChem CID 159008557) has the molecular formula C50H41BrIN11O6 and a molecular weight of 1098.76 g/mol. Its IUPAC name is 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone.

Molecular Properties

Compound Name3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone
PubChem CID159008557
Molecular FormulaC50H41BrIN11O6
Molecular Weight1098.76 g/mol
Exact Mass1097.15
IUPAC Name3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(C)cn12.CCc1c(C(=O)c2ccc(O)c(C#N)c2)nc2ncc(C)cn12.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(I)c1
InChIInChI=1S/C17H13BrN4O2.C17H14N4O2.C16H14IN3O2/c1-3-13-14(21-17-20-7-9(2)8-22(13)17)16(24)10-4-11(6-19)15(23)12(18)5-10;1-3-13-15(20-17-19-8-10(2)9-21(13)17)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/h4-5,7-8,23H,3H2,1-2H3;4-6,8-9,22H,3H2,1-2H3;4-8,21H,3H2,1-2H3
InChIKeyJSFMZHZLXFPSQU-UHFFFAOYSA-N
XLogP8.72
TPSA250.05 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.76
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
The IUPAC name of 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone (CID 159008557) is 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone.
What is the SMILES notation for 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
The canonical SMILES for 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone is CCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(C)cn12.CCc1c(C(=O)c2ccc(O)c(C#N)c2)nc2ncc(C)cn12.CCc1nc2ncc(C)cn2c1C(=O)c1ccc(O)c(I)c1.
What is the InChIKey of 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
The InChIKey is JSFMZHZLXFPSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2.C17H14N4O2.C16H14IN3O2/c1-3-13-14(21-17-20-7-9(2)8-22(13)17)16(24)10-4-11(6-19)15(23)12(18)5-10;1-3-13-15(20-17-19-8-10(2)9-21(13)17)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/h4-5,7-8,23H,3H2,1-2H3;4-6,8-9,22H,3H2,1-2H3;4-8,21H,3H2,1-2H3.
What are the key properties of 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone has a molecular weight of 1098.76 g/mol, XLogP of 8.72, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;5-(3-ethyl-6-methylimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile;(2-ethyl-6-methylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone is sourced from PubChem (CID 159008557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).