1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane

C50H46Cl2F6N8O9 — CID 158657479

IUPAC1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane
SMILESC.CCCCn1c(=O)c2c(nc(C(=O)c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O4.C24H20ClF3N4O5.CH4/c1-3-4-12-32-23(35)19-21(31(2)24(32)36)30-22(33(19)14-15-8-10-17(26)11-9-15)20(34)16-6-5-7-18(13-16)37-25(27,28)29;1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28;/h5-11,13H,3-4,12,14H2,1-2H3;2,4-9,12,33H,3,10-11,13H2,1H3;1H4
InChIKeyICHZTEUCVZYCIH-UHFFFAOYSA-N
MW1087.86 g/mol
LogP8.27
Rot. Bonds16

About 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane

1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane (PubChem CID 158657479) has the molecular formula C50H46Cl2F6N8O9 and a molecular weight of 1087.86 g/mol. Its IUPAC name is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane.

Molecular Properties

Compound Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane
PubChem CID158657479
Molecular FormulaC50H46Cl2F6N8O9
Molecular Weight1087.86 g/mol
Exact Mass1086.27
IUPAC Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane
SMILESC.CCCCn1c(=O)c2c(nc(C(=O)c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O4.C24H20ClF3N4O5.CH4/c1-3-4-12-32-23(35)19-21(31(2)24(32)36)30-22(33(19)14-15-8-10-17(26)11-9-15)20(34)16-6-5-7-18(13-16)37-25(27,28)29;1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28;/h5-11,13H,3-4,12,14H2,1-2H3;2,4-9,12,33H,3,10-11,13H2,1H3;1H4
InChIKeyICHZTEUCVZYCIH-UHFFFAOYSA-N
XLogP8.27
TPSA196.47 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.86
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-methylpurine-2,6-dione
CID 85473176
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 85473178
7-[(4-Chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 85473308
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione
CID 90402338
7-(4-chlorobenzyl)-1-(4-methoxybenzyl)-3-methyl-8-(3-(trifluoromethoxy)benzoyl)-1H-purine-2,6(3H,7H)-dione
CID 90402595
7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(3-(trifluoromethoxy)benzoyl)-1H-purine-2,6(3H,7H)-dione
CID 90402688
7-(4-chlorobenzyl)-8-(hydroxy(3-(trifluoromethoxy)phenyl)methyl)-1-(3-hydroxypropyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 90402777
7-[(4-Chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 90402821
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]purine-2,6-dione
CID 90402823
2-[7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 90402848
7-[(4-Chlorophenyl)methyl]-8-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402969
7-(4-chlorobenzyl)-3-methyl-8-(3-(trifluoromethoxy)benzoyl)-1H-purine-2,6(3H,7H)-dione
CID 90402979

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane?
The IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane (CID 158657479) is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane.
What is the SMILES notation for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane?
The canonical SMILES for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane is C.CCCCn1c(=O)c2c(nc(C(=O)c3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane?
The InChIKey is ICHZTEUCVZYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4.C24H20ClF3N4O5.CH4/c1-3-4-12-32-23(35)19-21(31(2)24(32)36)30-22(33(19)14-15-8-10-17(26)11-9-15)20(34)16-6-5-7-18(13-16)37-25(27,28)29;1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28;/h5-11,13H,3-4,12,14H2,1-2H3;2,4-9,12,33H,3,10-11,13H2,1H3;1H4.
What are the key properties of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane?
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane has a molecular weight of 1087.86 g/mol, XLogP of 8.27, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione;methane is sourced from PubChem (CID 158657479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).