7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione

C25H24ClF3N4O4 — CID 90402338

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione
SMILESCC(c1cccc(OC(F)(F)F)c1)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O4/c1-15(17-5-3-6-19(13-17)37-25(27,28)29)21-30-22-20(33(21)14-16-7-9-18(26)10-8-16)23(35)32(11-4-12-34)24(36)31(22)2/h3,5-10,13,15,34H,4,11-12,14H2,1-2H3
InChIKeyJMDKPXAHNDSUKS-UHFFFAOYSA-N
MW536.94 g/mol
LogP4.03
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione (PubChem CID 90402338) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione
PubChem CID90402338
Molecular FormulaC25H24ClF3N4O4
Molecular Weight536.94 g/mol
Exact Mass536.14
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione
SMILESCC(c1cccc(OC(F)(F)F)c1)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3N4O4/c1-15(17-5-3-6-19(13-17)37-25(27,28)29)21-30-22-20(33(21)14-16-7-9-18(26)10-8-16)23(35)32(11-4-12-34)24(36)31(22)2/h3,5-10,13,15,34H,4,11-12,14H2,1-2H3
InChIKeyJMDKPXAHNDSUKS-UHFFFAOYSA-N
XLogP4.03
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.94
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione (CID 90402338) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione is CC(c1cccc(OC(F)(F)F)c1)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione?
The InChIKey is JMDKPXAHNDSUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c1-15(17-5-3-6-19(13-17)37-25(27,28)29)21-30-22-20(33(21)14-16-7-9-18(26)10-8-16)23(35)32(11-4-12-34)24(36)31(22)2/h3,5-10,13,15,34H,4,11-12,14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione has a molecular weight of 536.94 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[1-[3-(trifluoromethoxy)phenyl]ethyl]purine-2,6-dione is sourced from PubChem (CID 90402338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).