methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate

C25H24F2N4O4 — CID 90488563

IUPACmethyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H24F2N4O4/c1-15(2)10-11-30-23(32)21-22(31(25(30)34)20-9-8-18(26)12-19(20)27)28-14-29(21)13-16-4-6-17(7-5-16)24(33)35-3/h4-9,12,14-15H,10-11,13H2,1-3H3
InChIKeyPEWHKFAFNBOMKG-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.51
Rot. Bonds7

About methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate

methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate (PubChem CID 90488563) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
PubChem CID90488563
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Namemethyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H24F2N4O4/c1-15(2)10-11-30-23(32)21-22(31(25(30)34)20-9-8-18(26)12-19(20)27)28-14-29(21)13-16-4-6-17(7-5-16)24(33)35-3/h4-9,12,14-15H,10-11,13H2,1-3H3
InChIKeyPEWHKFAFNBOMKG-UHFFFAOYSA-N
XLogP3.51
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate (CID 90488563) is methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
The InChIKey is PEWHKFAFNBOMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c1-15(2)10-11-30-23(32)21-22(31(25(30)34)20-9-8-18(26)12-19(20)27)28-14-29(21)13-16-4-6-17(7-5-16)24(33)35-3/h4-9,12,14-15H,10-11,13H2,1-3H3.
What are the key properties of methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate?
methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate has a molecular weight of 482.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate is sourced from PubChem (CID 90488563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).