3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione

C19H17F3N6O2S — CID 30990672

IUPAC3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1nc(C(F)(F)F)nc3ccccc13)c(=O)n2C
InChIInChI=1S/C19H17F3N6O2S/c1-26-10-23-14-13(26)16(29)28(18(30)27(14)2)8-5-9-31-15-11-6-3-4-7-12(11)24-17(25-15)19(20,21)22/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyCYGXBXWMLINUSY-UHFFFAOYSA-N
MW450.45 g/mol
LogP2.58
Rot. Bonds5

About 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione

3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione (PubChem CID 30990672) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione
PubChem CID30990672
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1nc(C(F)(F)F)nc3ccccc13)c(=O)n2C
InChIInChI=1S/C19H17F3N6O2S/c1-26-10-23-14-13(26)16(29)28(18(30)27(14)2)8-5-9-31-15-11-6-3-4-7-12(11)24-17(25-15)19(20,21)22/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyCYGXBXWMLINUSY-UHFFFAOYSA-N
XLogP2.58
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 112779507
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione
CID 35039882
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione
CID 112783289
1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 25405100
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 4838281
3,7-dimethyl-1-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 43052568
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione (CID 30990672) is 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSc1nc(C(F)(F)F)nc3ccccc13)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione?
The InChIKey is CYGXBXWMLINUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c1-26-10-23-14-13(26)16(29)28(18(30)27(14)2)8-5-9-31-15-11-6-3-4-7-12(11)24-17(25-15)19(20,21)22/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione has a molecular weight of 450.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione is sourced from PubChem (CID 30990672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).