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

C23H20F4N4O4 — CID 90402331

IUPAC7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(F)(F)F)cc1)n2Cc1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O4/c1-29-19-18(20(33)30(22(29)34)11-2-12-32)31(13-14-3-7-16(24)8-4-14)21(28-19)35-17-9-5-15(6-10-17)23(25,26)27/h3-10,32H,2,11-13H2,1H3
InChIKeyBCHCQMIUBAVVLC-UHFFFAOYSA-N
MW492.43 g/mol
LogP3.28
Rot. Bonds7

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

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90402331) has the molecular formula C23H20F4N4O4 and a molecular weight of 492.43 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90402331
Molecular FormulaC23H20F4N4O4
Molecular Weight492.43 g/mol
Exact Mass492.14
IUPAC Name7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(F)(F)F)cc1)n2Cc1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O4/c1-29-19-18(20(33)30(22(29)34)11-2-12-32)31(13-14-3-7-16(24)8-4-14)21(28-19)35-17-9-5-15(6-10-17)23(25,26)27/h3-10,32H,2,11-13H2,1H3
InChIKeyBCHCQMIUBAVVLC-UHFFFAOYSA-N
XLogP3.28
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90402331) is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(F)(F)F)cc1)n2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is BCHCQMIUBAVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O4/c1-29-19-18(20(33)30(22(29)34)11-2-12-32)31(13-14-3-7-16(24)8-4-14)21(28-19)35-17-9-5-15(6-10-17)23(25,26)27/h3-10,32H,2,11-13H2,1H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 492.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).