2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C118H132Br5FN12O7S5 — CID 158368979

IUPAC2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCC(C)Oc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.CCCOc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.CCOc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1COCc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC2CCCCN12.COc1ccc(C)cc1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C21H22BrFN2OS.2C20H23BrN2OS.C19H21BrN2O2.C19H21BrN2OS.C19H22N2OS/c1-26-19-9-8-15(22)11-14(19)13-27-20-17(6-4-7-18(20)23)21-24-12-16-5-2-3-10-25(16)21;1-14(2)24-18-9-8-16(21)12-15(18)13-25-19-7-4-3-6-17(19)20-22-10-5-11-23-20;1-2-12-24-18-9-8-16(21)13-15(18)14-25-19-7-4-3-6-17(19)20-22-10-5-11-23-20;1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19;1-2-23-17-9-8-15(20)12-14(17)13-24-18-7-4-3-6-16(18)19-21-10-5-11-22-19;1-14-8-9-17(22-2)15(12-14)13-23-18-7-4-3-6-16(18)19-20-10-5-11-21-19/h4,6-9,11,16H,2-3,5,10,12-13H2,1H3;3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,22,23);3-4,6-9,13H,2,5,10-12,14H2,1H3,(H,22,23);2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22);3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,21,22);3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,20,21)
InChIKeyGUJKCQLDQMZHRH-UHFFFAOYSA-N
MW2409.28 g/mol
LogP28.87
Rot. Bonds35

About 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 158368979) has the molecular formula C118H132Br5FN12O7S5 and a molecular weight of 2409.28 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID158368979
Molecular FormulaC118H132Br5FN12O7S5
Molecular Weight2409.28 g/mol
Exact Mass2402.48
IUPAC Name2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCC(C)Oc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.CCCOc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.CCOc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1COCc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC2CCCCN12.COc1ccc(C)cc1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C21H22BrFN2OS.2C20H23BrN2OS.C19H21BrN2O2.C19H21BrN2OS.C19H22N2OS/c1-26-19-9-8-15(22)11-14(19)13-27-20-17(6-4-7-18(20)23)21-24-12-16-5-2-3-10-25(16)21;1-14(2)24-18-9-8-16(21)12-15(18)13-25-19-7-4-3-6-17(19)20-22-10-5-11-23-20;1-2-12-24-18-9-8-16(21)13-15(18)14-25-19-7-4-3-6-17(19)20-22-10-5-11-23-20;1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19;1-2-23-17-9-8-15(20)12-14(17)13-24-18-7-4-3-6-16(18)19-21-10-5-11-22-19;1-14-8-9-17(22-2)15(12-14)13-23-18-7-4-3-6-16(18)19-20-10-5-11-21-19/h4,6-9,11,16H,2-3,5,10,12-13H2,1H3;3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,22,23);3-4,6-9,13H,2,5,10-12,14H2,1H3,(H,22,23);2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22);3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,21,22);3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,20,21)
InChIKeyGUJKCQLDQMZHRH-UHFFFAOYSA-N
XLogP28.87
TPSA202.16 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002409.28
LogP ≤ 528.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 158368979) is 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is CC(C)Oc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.CCCOc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.CCOc1ccc(Br)cc1CSc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1COCc1ccccc1C1=NCCCN1.COc1ccc(Br)cc1CSc1c(F)cccc1C1=NCC2CCCCN12.COc1ccc(C)cc1CSc1ccccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is GUJKCQLDQMZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2OS.2C20H23BrN2OS.C19H21BrN2O2.C19H21BrN2OS.C19H22N2OS/c1-26-19-9-8-15(22)11-14(19)13-27-20-17(6-4-7-18(20)23)21-24-12-16-5-2-3-10-25(16)21;1-14(2)24-18-9-8-16(21)12-15(18)13-25-19-7-4-3-6-17(19)20-22-10-5-11-23-20;1-2-12-24-18-9-8-16(21)13-15(18)14-25-19-7-4-3-6-17(19)20-22-10-5-11-23-20;1-23-18-8-7-16(20)11-15(18)13-24-12-14-5-2-3-6-17(14)19-21-9-4-10-22-19;1-2-23-17-9-8-15(20)12-14(17)13-24-18-7-4-3-6-16(18)19-21-10-5-11-22-19;1-14-8-9-17(22-2)15(12-14)13-23-18-7-4-3-6-16(18)19-20-10-5-11-21-19/h4,6-9,11,16H,2-3,5,10,12-13H2,1H3;3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,22,23);3-4,6-9,13H,2,5,10-12,14H2,1H3,(H,22,23);2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22);3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,21,22);3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 2409.28 g/mol, XLogP of 28.87, 35 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-ethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-methoxyphenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;3-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-fluorophenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine;2-[2-[(5-bromo-2-propan-2-yloxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(5-bromo-2-propoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine;2-[2-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 158368979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).