3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane

C46H62BrCl3N6O2 — CID 159444907

IUPAC3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane
SMILESCC.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.Cc1cc(Br)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.Clc1ccnc(Cl)n1
InChIInChI=1S/C22H28ClN3O.C18H26BrNO.C4H2Cl2N2.C2H6/c1-15-13-17(19-9-11-24-21(23)25-19)6-5-16(15)7-8-20(27)26-12-10-18(14-26)22(2,3)4;1-13-11-16(19)7-5-14(13)6-8-17(21)20-10-9-15(12-20)18(2,3)4;5-3-1-2-7-4(6)8-3;1-2/h5-6,9,11,13,18H,7-8,10,12,14H2,1-4H3;5,7,11,15H,6,8-10,12H2,1-4H3;1-2H;1-2H3
InChIKeyLSQGVIYLUDMZOW-UHFFFAOYSA-N
MW917.30 g/mol
LogP12.33
Rot. Bonds7

About 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane

3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane (PubChem CID 159444907) has the molecular formula C46H62BrCl3N6O2 and a molecular weight of 917.30 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane
PubChem CID159444907
Molecular FormulaC46H62BrCl3N6O2
Molecular Weight917.30 g/mol
Exact Mass914.32
IUPAC Name3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane
SMILESCC.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.Cc1cc(Br)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.Clc1ccnc(Cl)n1
InChIInChI=1S/C22H28ClN3O.C18H26BrNO.C4H2Cl2N2.C2H6/c1-15-13-17(19-9-11-24-21(23)25-19)6-5-16(15)7-8-20(27)26-12-10-18(14-26)22(2,3)4;1-13-11-16(19)7-5-14(13)6-8-17(21)20-10-9-15(12-20)18(2,3)4;5-3-1-2-7-4(6)8-3;1-2/h5-6,9,11,13,18H,7-8,10,12,14H2,1-4H3;5,7,11,15H,6,8-10,12H2,1-4H3;1-2H;1-2H3
InChIKeyLSQGVIYLUDMZOW-UHFFFAOYSA-N
XLogP12.33
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.30
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane with MolForge

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Related Compounds

N-[(4-bromo-2-methylphenyl)methyl]-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine
CID 167575421
N-benzyl-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-(3,3-dimethylbutanoyl)-N-(3-imidazol-1-ylpropyl)piperidine-2-carboxamide
CID 60086528
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157725330
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158229056
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-tert-butylpyrrolidin-1-yl)ethanone;1-(3-tert-butylpyrrolidin-1-yl)-2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159238066
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone;2-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-ylpyrrolidin-1-yl)ethanone;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160585694
3-(4-Bromo-2-methylphenyl)-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]-1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]propan-1-one;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160796560
3-(4-Bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine
CID 161701561
N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-tert-butylpyrrolidine-1-carboxamide;3-tert-butyl-N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]pyrrolidine-1-carboxamide;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167588282
N-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-3-propan-2-ylpyrrolidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 167589244

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane (CID 159444907) is 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane is CC.Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.Cc1cc(Br)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.Clc1ccnc(Cl)n1.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane?
The InChIKey is LSQGVIYLUDMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O.C18H26BrNO.C4H2Cl2N2.C2H6/c1-15-13-17(19-9-11-24-21(23)25-19)6-5-16(15)7-8-20(27)26-12-10-18(14-26)22(2,3)4;1-13-11-16(19)7-5-14(13)6-8-17(21)20-10-9-15(12-20)18(2,3)4;5-3-1-2-7-4(6)8-3;1-2/h5-6,9,11,13,18H,7-8,10,12,14H2,1-4H3;5,7,11,15H,6,8-10,12H2,1-4H3;1-2H;1-2H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane?
3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane has a molecular weight of 917.30 g/mol, XLogP of 12.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-1-(3-tert-butylpyrrolidin-1-yl)propan-1-one;1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one;2,4-dichloropyrimidine;ethane is sourced from PubChem (CID 159444907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).