2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
C195H196Br7Cl5F4N20O6S6 — CID 162101621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESBrc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12.COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCCN1.COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCCN1.COc1ccc(Br)cc1CCc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC(C)(C)CN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC(C)(C)N1.COc1ccc(Br)cc1SCc1c(Cl)cccc1C1=NCCCN1.Clc1ccc(Cl)c(SCc2ccccc2C2=NCCCN2)c1.Clc1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12.Fc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12
InChIInChI=1S/C22H21ClN2.C21H19BrN2S.C21H19FN2S.C20H22BrFN2OS.C19H20BrClN2O.C19H20BrFN2OS.C19H20BrFN2O.C19H21BrN2O.C18H18BrClN2OS.C17H16Cl2N2S/c23-21-11-4-10-20(22-24-14-5-15-25-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;2*22-19-10-4-9-17(21-23-12-5-13-24-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20;1-20(2)11-23-19(24-12-20)15-5-4-6-16(22)18(15)26-10-13-9-14(21)7-8-17(13)25-3;1-24-18-9-7-14(20)12-13(18)6-8-15-16(4-2-5-17(15)21)19-22-10-3-11-23-19;1-19(2)11-22-18(23-19)14-5-4-6-15(21)17(14)25-10-12-9-13(20)7-8-16(12)24-3;1-24-18-9-7-14(20)12-13(18)6-8-15-16(4-2-5-17(15)21)19-22-10-3-11-23-19;1-23-18-10-9-16(20)13-15(18)8-7-14-5-2-3-6-17(14)19-21-11-4-12-22-19;1-23-16-7-6-12(19)10-17(16)24-11-14-13(4-2-5-15(14)20)18-21-8-3-9-22-18;18-13-6-7-15(19)16(10-13)22-11-12-4-1-2-5-14(12)17-20-8-3-9-21-17/h1-4,6-11H,5,12-15H2,(H,24,25);2*1-4,6-11H,5,12-14H2,(H,23,24);4-9H,10-12H2,1-3H3,(H,23,24);2,4-5,7,9,12H,3,6,8,10-11H2,1H3,(H,22,23);4-9H,10-11H2,1-3H3,(H,22,23);2,4-5,7,9,12H,3,6,8,10-11H2,1H3,(H,22,23);2-3,5-6,9-10,13H,4,7-8,11-12H2,1H3,(H,21,22);2,4-7,10H,3,8-9,11H2,1H3,(H,21,22);1-2,4-7,10H,3,8-9,11H2,(H,20,21)
InChIKeyZEYQRFVERDQSQC-UHFFFAOYSA-N
MW3920.83 g/mol
LogP48.86
Rot. Bonds46
About 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 162101621) has the molecular formula C195H196Br7Cl5F4N20O6S6 and a molecular weight of 3920.83 g/mol. Its IUPAC name is 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine.
Molecular Properties
| Compound Name | 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine |
|---|---|
| PubChem CID | 162101621 |
| Molecular Formula | C195H196Br7Cl5F4N20O6S6 |
| Molecular Weight | 3920.83 g/mol |
| Exact Mass | 3908.66 |
| IUPAC Name | 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine |
| SMILES | Brc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12.COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCCN1.COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCCN1.COc1ccc(Br)cc1CCc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC(C)(C)CN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC(C)(C)N1.COc1ccc(Br)cc1SCc1c(Cl)cccc1C1=NCCCN1.Clc1ccc(Cl)c(SCc2ccccc2C2=NCCCN2)c1.Clc1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12.Fc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12 |
| InChI | InChI=1S/C22H21ClN2.C21H19BrN2S.C21H19FN2S.C20H22BrFN2OS.C19H20BrClN2O.C19H20BrFN2OS.C19H20BrFN2O.C19H21BrN2O.C18H18BrClN2OS.C17H16Cl2N2S/c23-21-11-4-10-20(22-24-14-5-15-25-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;2*22-19-10-4-9-17(21-23-12-5-13-24-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20;1-20(2)11-23-19(24-12-20)15-5-4-6-16(22)18(15)26-10-13-9-14(21)7-8-17(13)25-3;1-24-18-9-7-14(20)12-13(18)6-8-15-16(4-2-5-17(15)21)19-22-10-3-11-23-19;1-19(2)11-22-18(23-19)14-5-4-6-15(21)17(14)25-10-12-9-13(20)7-8-16(12)24-3;1-24-18-9-7-14(20)12-13(18)6-8-15-16(4-2-5-17(15)21)19-22-10-3-11-23-19;1-23-18-10-9-16(20)13-15(18)8-7-14-5-2-3-6-17(14)19-21-11-4-12-22-19;1-23-16-7-6-12(19)10-17(16)24-11-14-13(4-2-5-15(14)20)18-21-8-3-9-22-18;18-13-6-7-15(19)16(10-13)22-11-12-4-1-2-5-14(12)17-20-8-3-9-21-17/h1-4,6-11H,5,12-15H2,(H,24,25);2*1-4,6-11H,5,12-14H2,(H,23,24);4-9H,10-12H2,1-3H3,(H,23,24);2,4-5,7,9,12H,3,6,8,10-11H2,1H3,(H,22,23);4-9H,10-11H2,1-3H3,(H,22,23);2,4-5,7,9,12H,3,6,8,10-11H2,1H3,(H,22,23);2-3,5-6,9-10,13H,4,7-8,11-12H2,1H3,(H,21,22);2,4-7,10H,3,8-9,11H2,1H3,(H,21,22);1-2,4-7,10H,3,8-9,11H2,(H,20,21) |
| InChIKey | ZEYQRFVERDQSQC-UHFFFAOYSA-N |
| XLogP | 48.86 |
| TPSA | 299.28 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 243 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3920.83 |
| LogP ≤ 5 | 48.86 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine (CID 162101621) is 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine is Brc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12.COc1ccc(Br)cc1CCc1c(Cl)cccc1C1=NCCCN1.COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCCN1.COc1ccc(Br)cc1CCc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC(C)(C)CN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC(C)(C)N1.COc1ccc(Br)cc1SCc1c(Cl)cccc1C1=NCCCN1.Clc1ccc(Cl)c(SCc2ccccc2C2=NCCCN2)c1.Clc1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12.Fc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12.
What is the InChIKey of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is ZEYQRFVERDQSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2.C21H19BrN2S.C21H19FN2S.C20H22BrFN2OS.C19H20BrClN2O.C19H20BrFN2OS.C19H20BrFN2O.C19H21BrN2O.C18H18BrClN2OS.C17H16Cl2N2S/c23-21-11-4-10-20(22-24-14-5-15-25-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;2*22-19-10-4-9-17(21-23-12-5-13-24-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20;1-20(2)11-23-19(24-12-20)15-5-4-6-16(22)18(15)26-10-13-9-14(21)7-8-17(13)25-3;1-24-18-9-7-14(20)12-13(18)6-8-15-16(4-2-5-17(15)21)19-22-10-3-11-23-19;1-19(2)11-22-18(23-19)14-5-4-6-15(21)17(14)25-10-12-9-13(20)7-8-16(12)24-3;1-24-18-9-7-14(20)12-13(18)6-8-15-16(4-2-5-17(15)21)19-22-10-3-11-23-19;1-23-18-10-9-16(20)13-15(18)8-7-14-5-2-3-6-17(14)19-21-11-4-12-22-19;1-23-16-7-6-12(19)10-17(16)24-11-14-13(4-2-5-15(14)20)18-21-8-3-9-22-18;18-13-6-7-15(19)16(10-13)22-11-12-4-1-2-5-14(12)17-20-8-3-9-21-17/h1-4,6-11H,5,12-15H2,(H,24,25);2*1-4,6-11H,5,12-14H2,(H,23,24);4-9H,10-12H2,1-3H3,(H,23,24);2,4-5,7,9,12H,3,6,8,10-11H2,1H3,(H,22,23);4-9H,10-11H2,1-3H3,(H,22,23);2,4-5,7,9,12H,3,6,8,10-11H2,1H3,(H,22,23);2-3,5-6,9-10,13H,4,7-8,11-12H2,1H3,(H,21,22);2,4-7,10H,3,8-9,11H2,1H3,(H,21,22);1-2,4-7,10H,3,8-9,11H2,(H,20,21).
What are the key properties of 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 3920.83 g/mol, XLogP of 48.86, 46 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-1,4-dihydroimidazole;2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)sulfanylmethyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-bromo-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[3-fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 162101621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162101621 — identifiers, structure, computed properties (public domain)
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