1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride

C94H122BrCl2N17O19S — CID 161152160

IUPAC1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride
SMILESC.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1.CCO.COCCBr.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc([N+](=O)[O-])cc2C1.Cl.O=S(=O)(O)O.O=[N+]([O-])c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2
InChIInChI=1S/C25H27N5O3.C14H12ClN3O3.C11H14N2O3.2C11H16N2O.C8H8N2O2.C8H9N.C3H7BrO.C2H6O.CH4.ClH.H2O4S/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-16-5-4-12-7-9-2-3-11(13(14)15)6-10(9)8-12;2*1-14-5-4-13-7-9-2-3-11(12)6-10(9)8-13;11-10(12)8-2-1-6-4-9-5-7(6)3-8;1-2-4-8-6-9-5-7(8)3-1;1-5-3-2-4;1-2-3;;;1-5(2,3)4/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);2-3,6H,4-5,7-8H2,1H3;2*2-3,6H,4-5,7-8,12H2,1H3;1-3,9H,4-5H2;1-4,9H,5-6H2;2-3H2,1H3;3H,2H2,1H3;1H4;1H;(H2,1,2,3,4)
InChIKeyOTGUTHCJVPTIKR-UHFFFAOYSA-N
MW1976.99 g/mol
LogP15.86
Rot. Bonds27

About 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride

1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride (PubChem CID 161152160) has the molecular formula C94H122BrCl2N17O19S and a molecular weight of 1976.99 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride
PubChem CID161152160
Molecular FormulaC94H122BrCl2N17O19S
Molecular Weight1976.99 g/mol
Exact Mass1973.74
IUPAC Name1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride
SMILESC.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1.CCO.COCCBr.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc([N+](=O)[O-])cc2C1.Cl.O=S(=O)(O)O.O=[N+]([O-])c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2
InChIInChI=1S/C25H27N5O3.C14H12ClN3O3.C11H14N2O3.2C11H16N2O.C8H8N2O2.C8H9N.C3H7BrO.C2H6O.CH4.ClH.H2O4S/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-16-5-4-12-7-9-2-3-11(13(14)15)6-10(9)8-12;2*1-14-5-4-13-7-9-2-3-11(12)6-10(9)8-13;11-10(12)8-2-1-6-4-9-5-7(6)3-8;1-2-4-8-6-9-5-7(8)3-1;1-5-3-2-4;1-2-3;;;1-5(2,3)4/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);2-3,6H,4-5,7-8H2,1H3;2*2-3,6H,4-5,7-8,12H2,1H3;1-3,9H,4-5H2;1-4,9H,5-6H2;2-3H2,1H3;3H,2H2,1H3;1H4;1H;(H2,1,2,3,4)
InChIKeyOTGUTHCJVPTIKR-UHFFFAOYSA-N
XLogP15.86
TPSA465.80 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.99
LogP ≤ 515.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?
The IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride (CID 161152160) is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride.
What is the SMILES notation for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?
The canonical SMILES for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride is C.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1.CCO.COCCBr.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc([N+](=O)[O-])cc2C1.Cl.O=S(=O)(O)O.O=[N+]([O-])c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2.
What is the InChIKey of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?
The InChIKey is OTGUTHCJVPTIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C14H12ClN3O3.C11H14N2O3.2C11H16N2O.C8H8N2O2.C8H9N.C3H7BrO.C2H6O.CH4.ClH.H2O4S/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-16-5-4-12-7-9-2-3-11(13(14)15)6-10(9)8-12;2*1-14-5-4-13-7-9-2-3-11(12)6-10(9)8-13;11-10(12)8-2-1-6-4-9-5-7(6)3-8;1-2-4-8-6-9-5-7(8)3-1;1-5-3-2-4;1-2-3;;;1-5(2,3)4/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);2-3,6H,4-5,7-8H2,1H3;2*2-3,6H,4-5,7-8,12H2,1H3;1-3,9H,4-5H2;1-4,9H,5-6H2;2-3H2,1H3;3H,2H2,1H3;1H4;1H;(H2,1,2,3,4).
What are the key properties of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?
1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride has a molecular weight of 1976.99 g/mol, XLogP of 15.86, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;methane;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride is sourced from PubChem (CID 161152160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).