1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

C27H20ClF3N4O3 — CID 85473052

IUPAC1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H20ClF3N4O3/c1-33-23-22(24(36)35(26(33)37)16-17-6-3-2-4-7-17)34(15-18-10-12-20(28)13-11-18)25(32-23)38-21-9-5-8-19(14-21)27(29,30)31/h2-14H,15-16H2,1H3
InChIKeyZKOUBYPMYHKGGH-UHFFFAOYSA-N
MW540.93 g/mol
LogP5.46
Rot. Bonds6

About 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 85473052) has the molecular formula C27H20ClF3N4O3 and a molecular weight of 540.93 g/mol. Its IUPAC name is 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID85473052
Molecular FormulaC27H20ClF3N4O3
Molecular Weight540.93 g/mol
Exact Mass540.12
IUPAC Name1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H20ClF3N4O3/c1-33-23-22(24(36)35(26(33)37)16-17-6-3-2-4-7-17)34(15-18-10-12-20(28)13-11-18)25(32-23)38-21-9-5-8-19(14-21)27(29,30)31/h2-14H,15-16H2,1H3
InChIKeyZKOUBYPMYHKGGH-UHFFFAOYSA-N
XLogP5.46
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 85473052) is 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is ZKOUBYPMYHKGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O3/c1-33-23-22(24(36)35(26(33)37)16-17-6-3-2-4-7-17)34(15-18-10-12-20(28)13-11-18)25(32-23)38-21-9-5-8-19(14-21)27(29,30)31/h2-14H,15-16H2,1H3.
What are the key properties of 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 540.93 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 85473052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).