7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

C20H15ClF3N5O3 — CID 90403782

IUPAC7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccnc(Cl)c2)n(C)c1=O
InChIInChI=1S/C20H15ClF3N5O3/c1-27-16-15(17(30)28(2)19(27)31)29(10-11-6-7-25-14(21)8-11)18(26-16)32-13-5-3-4-12(9-13)20(22,23)24/h3-9H,10H2,1-2H3
InChIKeyLDNWYHAZCWBEHC-UHFFFAOYSA-N
MW465.82 g/mol
LogP3.34
Rot. Bonds4

About 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione

7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90403782) has the molecular formula C20H15ClF3N5O3 and a molecular weight of 465.82 g/mol. Its IUPAC name is 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90403782
Molecular FormulaC20H15ClF3N5O3
Molecular Weight465.82 g/mol
Exact Mass465.08
IUPAC Name7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccnc(Cl)c2)n(C)c1=O
InChIInChI=1S/C20H15ClF3N5O3/c1-27-16-15(17(30)28(2)19(27)31)29(10-11-6-7-25-14(21)8-11)18(26-16)32-13-5-3-4-12(9-13)20(22,23)24/h3-9H,10H2,1-2H3
InChIKeyLDNWYHAZCWBEHC-UHFFFAOYSA-N
XLogP3.34
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121354558
1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 162593371
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
7-[(2,6-dichlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 3396011
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 22331701
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90403782) is 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccnc(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is LDNWYHAZCWBEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3/c1-27-16-15(17(30)28(2)19(27)31)29(10-11-6-7-25-14(21)8-11)18(26-16)32-13-5-3-4-12(9-13)20(22,23)24/h3-9H,10H2,1-2H3.
What are the key properties of 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 465.82 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).