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

C25H19F3N4O2 — CID 42862817

IUPAC1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C25H19F3N4O2/c1-2-31-23(33)21-22(29-15-30(21)14-16-10-12-18(13-11-16)25(26,27)28)32(24(31)34)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2,14H2,1H3
InChIKeyKCOPFMXCKWOMES-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.59
Rot. Bonds4

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

1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 42862817) has the molecular formula C25H19F3N4O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID42862817
Molecular FormulaC25H19F3N4O2
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Name1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc3ccccc23)c1=O
InChIInChI=1S/C25H19F3N4O2/c1-2-31-23(33)21-22(29-15-30(21)14-16-10-12-18(13-11-16)25(26,27)28)32(24(31)34)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2,14H2,1H3
InChIKeyKCOPFMXCKWOMES-UHFFFAOYSA-N
XLogP4.59
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-ethyl-7-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylpurine-2,6-dione
CID 46061102
3-(2-methylphenyl)-1-(2-methylpropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 42862734
1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060766
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
ethyl 2-(1-ethyl-3-naphthalen-1-yl-2,6-dioxopurin-7-yl)acetate
CID 46061518
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312
7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione
CID 46061125
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861
1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione
CID 42862822
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
3-[[1-(2-methoxyethyl)-3-naphthalen-1-yl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863134

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 42862817) is 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc3ccccc23)c1=O.
What is the InChIKey of 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is KCOPFMXCKWOMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O2/c1-2-31-23(33)21-22(29-15-30(21)14-16-10-12-18(13-11-16)25(26,27)28)32(24(31)34)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,15H,2,14H2,1H3.
What are the key properties of 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 464.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-naphthalen-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 42862817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).