7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

C24H24ClF3N4O5 — CID 129112068

IUPAC7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C24H24ClF3N4O5/c1-30-20-19(21(34)31(23(30)35)11-2-3-12-33)32(14-15-7-9-16(25)10-8-15)22(29-20)36-17-5-4-6-18(13-17)37-24(26,27)28/h4-10,13,22,29,33H,2-3,11-12,14H2,1H3
InChIKeySVUDLLQMXLTQII-UHFFFAOYSA-N
MW540.93 g/mol
LogP3.67
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (PubChem CID 129112068) has the molecular formula C24H24ClF3N4O5 and a molecular weight of 540.93 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
PubChem CID129112068
Molecular FormulaC24H24ClF3N4O5
Molecular Weight540.93 g/mol
Exact Mass540.14
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C24H24ClF3N4O5/c1-30-20-19(21(34)31(23(30)35)11-2-3-12-33)32(14-15-7-9-16(25)10-8-15)22(29-20)36-17-5-4-6-18(13-17)37-24(26,27)28/h4-10,13,22,29,33H,2-3,11-12,14H2,1H3
InChIKeySVUDLLQMXLTQII-UHFFFAOYSA-N
XLogP3.67
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112867
1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112595
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129111991
7-[(4-ethylphenyl)methyl]-1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112936
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112660
7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
CID 129112296
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129113020
7-[(4-chlorophenyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
CID 129112359
7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
CID 129113100
7-[(4-aminophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methoxy]-8,9-dihydropurine-2,6-dione
CID 129113313
7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[3-(trifluoromethyl)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129113030
7-(2,3-dihydro-1,3-thiazol-2-ylmethyl)-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129113397

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (CID 129112068) is 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(CCCCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The InChIKey is SVUDLLQMXLTQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O5/c1-30-20-19(21(34)31(23(30)35)11-2-3-12-33)32(14-15-7-9-16(25)10-8-15)22(29-20)36-17-5-4-6-18(13-17)37-24(26,27)28/h4-10,13,22,29,33H,2-3,11-12,14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione has a molecular weight of 540.93 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129112068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).