2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one

C25H21F3N4O3 — CID 123498630

IUPAC2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one
SMILESCN1C(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2cccc3ccccc23)N(C)C1O
InChIInChI=1S/C25H21F3N4O3/c1-30-21-20(22(33)31(2)24(30)34)32(14-16-9-5-8-15-7-3-4-12-19(15)16)23(29-21)35-18-11-6-10-17(13-18)25(26,27)28/h3-13,24,34H,14H2,1-2H3
InChIKeyRZEHLPRHSMQUEU-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.69
Rot. Bonds4

About 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one

2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one (PubChem CID 123498630) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one.

Molecular Properties

Compound Name2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one
PubChem CID123498630
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one
SMILESCN1C(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2cccc3ccccc23)N(C)C1O
InChIInChI=1S/C25H21F3N4O3/c1-30-21-20(22(33)31(2)24(30)34)32(14-16-9-5-8-15-7-3-4-12-19(15)16)23(29-21)35-18-11-6-10-17(13-18)25(26,27)28/h3-13,24,34H,14H2,1-2H3
InChIKeyRZEHLPRHSMQUEU-UHFFFAOYSA-N
XLogP4.69
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121354558
7-[(5-fluoro-2-pyridinyl)methyl]-2-hydroxy-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-2H-purin-6-one
CID 130446061
[2-[3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 3700252
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one
CID 123840119
7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403782
N-(3-naphthalen-1-ylpropyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758624
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
2-naphthalen-1-yl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575902
1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 162593371
1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 139478667

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one?
The IUPAC name of 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one (CID 123498630) is 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one.
What is the SMILES notation for 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one?
The canonical SMILES for 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one is CN1C(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2cccc3ccccc23)N(C)C1O.
What is the InChIKey of 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one?
The InChIKey is RZEHLPRHSMQUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-30-21-20(22(33)31(2)24(30)34)32(14-16-9-5-8-15-7-3-4-12-19(15)16)23(29-21)35-18-11-6-10-17(13-18)25(26,27)28/h3-13,24,34H,14H2,1-2H3.
What are the key properties of 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one?
2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one has a molecular weight of 482.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one is sourced from PubChem (CID 123498630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).