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

C23H20ClF3N4O4 — CID 90402614

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4/c1-29-19-18(20(33)30(22(29)34)11-4-12-32)31(13-14-7-9-15(24)10-8-14)21(28-19)35-17-6-3-2-5-16(17)23(25,26)27/h2-3,5-10,32H,4,11-13H2,1H3
InChIKeyPVJMESVLSNCUMA-UHFFFAOYSA-N
MW508.88 g/mol
LogP3.79
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90402614) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90402614
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4/c1-29-19-18(20(33)30(22(29)34)11-4-12-32)31(13-14-7-9-15(24)10-8-14)21(28-19)35-17-6-3-2-5-16(17)23(25,26)27/h2-3,5-10,32H,4,11-13H2,1H3
InChIKeyPVJMESVLSNCUMA-UHFFFAOYSA-N
XLogP3.79
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 53.79
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-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90402614) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is PVJMESVLSNCUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-29-19-18(20(33)30(22(29)34)11-4-12-32)31(13-14-7-9-15(24)10-8-14)21(28-19)35-17-6-3-2-5-16(17)23(25,26)27/h2-3,5-10,32H,4,11-13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 508.88 g/mol, XLogP of 3.79, 7 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-[2-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).