1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C22H19F3N4O3 — CID 46060766

IUPAC1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H19F3N4O3/c1-3-28-20(30)18-19(29(21(28)31)16-5-4-6-17(11-16)32-2)26-13-27(18)12-14-7-9-15(10-8-14)22(23,24)25/h4-11,13H,3,12H2,1-2H3
InChIKeyPNZLZZBRCVQPPK-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.44
Rot. Bonds5

About 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 46060766) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID46060766
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C22H19F3N4O3/c1-3-28-20(30)18-19(29(21(28)31)16-5-4-6-17(11-16)32-2)26-13-27(18)12-14-7-9-15(10-8-14)22(23,24)25/h4-11,13H,3,12H2,1-2H3
InChIKeyPNZLZZBRCVQPPK-UHFFFAOYSA-N
XLogP3.44
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061214
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862817
7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061209
3-(3-chlorophenyl)-1-(cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46047429
7-[(3,4-difluorophenyl)methyl]-1-ethyl-3-(3-fluorophenyl)purine-2,6-dione
CID 46047031
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
7-[(4-tert-butylphenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 46061478

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 46060766) is 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is PNZLZZBRCVQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-3-28-20(30)18-19(29(21(28)31)16-5-4-6-17(11-16)32-2)26-13-27(18)12-14-7-9-15(10-8-14)22(23,24)25/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 444.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 46060766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).