1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione

C21H25F3N4O3 — CID 85473180

IUPAC1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCC(C)CCn1c(-c2cccc(C(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C21H25F3N4O3/c1-13(2)8-10-27-16-18(26(3)20(31)28(19(16)30)9-5-11-29)25-17(27)14-6-4-7-15(12-14)21(22,23)24/h4,6-7,12-13,29H,5,8-11H2,1-3H3
InChIKeyXUYCTDKRXYHETO-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.01
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione

1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione (PubChem CID 85473180) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
PubChem CID85473180
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCC(C)CCn1c(-c2cccc(C(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C21H25F3N4O3/c1-13(2)8-10-27-16-18(26(3)20(31)28(19(16)30)9-5-11-29)25-17(27)14-6-4-7-15(12-14)21(22,23)24/h4,6-7,12-13,29H,5,8-11H2,1-3H3
InChIKeyXUYCTDKRXYHETO-UHFFFAOYSA-N
XLogP3.01
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 158784847
8-[3-(fluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 130445676
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
CID 130445861
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440947
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884
N-formyl-N-(3-hydroxypropyl)-3-(3-methylbutyl)-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 129112966
4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 16623923
8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269276
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90403417
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
CID 159979294
CID 159979294

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione (CID 85473180) is 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione is CC(C)CCn1c(-c2cccc(C(F)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The InChIKey is XUYCTDKRXYHETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-13(2)8-10-27-16-18(26(3)20(31)28(19(16)30)9-5-11-29)25-17(27)14-6-4-7-15(12-14)21(22,23)24/h4,6-7,12-13,29H,5,8-11H2,1-3H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione has a molecular weight of 438.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione is sourced from PubChem (CID 85473180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).