1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one

C48H63BrN8O6S2 — CID 160523131

IUPAC1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one
SMILESCNCCNC.Cc1cc(-n2ccnc(SCCc3ccccn3)c2=O)ccc1OCC(C)(C)O.Cc1cc(Br)ccc1OCC(C)(C)O.O=c1[nH]ccnc1SCCc1ccccn1
InChIInChI=1S/C22H25N3O3S.C11H15BrO2.C11H11N3OS.C4H12N2/c1-16-14-18(7-8-19(16)28-15-22(2,3)27)25-12-11-24-20(21(25)26)29-13-9-17-6-4-5-10-23-17;1-8-6-9(12)4-5-10(8)14-7-11(2,3)13;15-10-11(14-7-6-13-10)16-8-4-9-3-1-2-5-12-9;1-5-3-4-6-2/h4-8,10-12,14,27H,9,13,15H2,1-3H3;4-6,13H,7H2,1-3H3;1-3,5-7H,4,8H2,(H,13,15);5-6H,3-4H2,1-2H3
InChIKeyQUNRSWLLNOYZQH-UHFFFAOYSA-N
MW992.12 g/mol
LogP7.25
Rot. Bonds18

About 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one

1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one (PubChem CID 160523131) has the molecular formula C48H63BrN8O6S2 and a molecular weight of 992.12 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one
PubChem CID160523131
Molecular FormulaC48H63BrN8O6S2
Molecular Weight992.12 g/mol
Exact Mass990.35
IUPAC Name1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one
SMILESCNCCNC.Cc1cc(-n2ccnc(SCCc3ccccn3)c2=O)ccc1OCC(C)(C)O.Cc1cc(Br)ccc1OCC(C)(C)O.O=c1[nH]ccnc1SCCc1ccccn1
InChIInChI=1S/C22H25N3O3S.C11H15BrO2.C11H11N3OS.C4H12N2/c1-16-14-18(7-8-19(16)28-15-22(2,3)27)25-12-11-24-20(21(25)26)29-13-9-17-6-4-5-10-23-17;1-8-6-9(12)4-5-10(8)14-7-11(2,3)13;15-10-11(14-7-6-13-10)16-8-4-9-3-1-2-5-12-9;1-5-3-4-6-2/h4-8,10-12,14,27H,9,13,15H2,1-3H3;4-6,13H,7H2,1-3H3;1-3,5-7H,4,8H2,(H,13,15);5-6H,3-4H2,1-2H3
InChIKeyQUNRSWLLNOYZQH-UHFFFAOYSA-N
XLogP7.25
TPSA189.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.12
LogP ≤ 57.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one?
The IUPAC name of 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one (CID 160523131) is 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one.
What is the SMILES notation for 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one?
The canonical SMILES for 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one is CNCCNC.Cc1cc(-n2ccnc(SCCc3ccccn3)c2=O)ccc1OCC(C)(C)O.Cc1cc(Br)ccc1OCC(C)(C)O.O=c1[nH]ccnc1SCCc1ccccn1.
What is the InChIKey of 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one?
The InChIKey is QUNRSWLLNOYZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S.C11H15BrO2.C11H11N3OS.C4H12N2/c1-16-14-18(7-8-19(16)28-15-22(2,3)27)25-12-11-24-20(21(25)26)29-13-9-17-6-4-5-10-23-17;1-8-6-9(12)4-5-10(8)14-7-11(2,3)13;15-10-11(14-7-6-13-10)16-8-4-9-3-1-2-5-12-9;1-5-3-4-6-2/h4-8,10-12,14,27H,9,13,15H2,1-3H3;4-6,13H,7H2,1-3H3;1-3,5-7H,4,8H2,(H,13,15);5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one?
1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one has a molecular weight of 992.12 g/mol, XLogP of 7.25, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenoxy)-2-methylpropan-2-ol;N,N'-dimethylethane-1,2-diamine;1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-(2-pyridin-2-ylethylsulfanyl)pyrazin-2-one;3-(2-pyridin-2-ylethylsulfanyl)-1H-pyrazin-2-one is sourced from PubChem (CID 160523131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).