7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

C21H14ClF3N4O4 — CID 90402979

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N4O4/c1-28-17-15(19(31)27-20(28)32)29(10-11-5-7-13(22)8-6-11)18(26-17)16(30)12-3-2-4-14(9-12)33-21(23,24)25/h2-9H,10H2,1H3,(H,27,31,32)
InChIKeyJSOFPIIPLVQJKC-UHFFFAOYSA-N
MW478.81 g/mol
LogP3.25
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (PubChem CID 90402979) has the molecular formula C21H14ClF3N4O4 and a molecular weight of 478.81 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
PubChem CID90402979
Molecular FormulaC21H14ClF3N4O4
Molecular Weight478.81 g/mol
Exact Mass478.07
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H14ClF3N4O4/c1-28-17-15(19(31)27-20(28)32)29(10-11-5-7-13(22)8-6-11)18(26-17)16(30)12-3-2-4-14(9-12)33-21(23,24)25/h2-9H,10H2,1H3,(H,27,31,32)
InChIKeyJSOFPIIPLVQJKC-UHFFFAOYSA-N
XLogP3.25
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (CID 90402979) is 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The InChIKey is JSOFPIIPLVQJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O4/c1-28-17-15(19(31)27-20(28)32)29(10-11-5-7-13(22)8-6-11)18(26-17)16(30)12-3-2-4-14(9-12)33-21(23,24)25/h2-9H,10H2,1H3,(H,27,31,32).
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione has a molecular weight of 478.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is sourced from PubChem (CID 90402979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).