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

C24H20ClF3N4O5 — CID 90402688

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClF3N4O5/c1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28/h2,4-9,12,33H,3,10-11,13H2,1H3
InChIKeyNXOPRLMAQJQPCV-UHFFFAOYSA-N
MW536.89 g/mol
LogP3.11
Rot. Bonds8

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

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (PubChem CID 90402688) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
PubChem CID90402688
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClF3N4O5/c1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28/h2,4-9,12,33H,3,10-11,13H2,1H3
InChIKeyNXOPRLMAQJQPCV-UHFFFAOYSA-N
XLogP3.11
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (CID 90402688) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The InChIKey is NXOPRLMAQJQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-30-20-18(22(35)31(23(30)36)10-3-11-33)32(13-14-6-8-16(25)9-7-14)21(29-20)19(34)15-4-2-5-17(12-15)37-24(26,27)28/h2,4-9,12,33H,3,10-11,13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione has a molecular weight of 536.89 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is sourced from PubChem (CID 90402688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).