2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione

C20H14F3N5O2S — CID 3511947

IUPAC2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4cccc(C(F)(F)F)c4)c(-c4cccs4)cn23)n(C)c1=O
InChIInChI=1S/C20H14F3N5O2S/c1-25-16-15(17(29)26(2)19(25)30)27-10-13(14-7-4-8-31-14)28(18(27)24-16)12-6-3-5-11(9-12)20(21,22)23/h3-10H,1-2H3
InChIKeyJWBFZGXQXXERIN-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.42
Rot. Bonds2

About 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 3511947) has the molecular formula C20H14F3N5O2S and a molecular weight of 445.43 g/mol. Its IUPAC name is 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID3511947
Molecular FormulaC20H14F3N5O2S
Molecular Weight445.43 g/mol
Exact Mass445.08
IUPAC Name2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4cccc(C(F)(F)F)c4)c(-c4cccs4)cn23)n(C)c1=O
InChIInChI=1S/C20H14F3N5O2S/c1-25-16-15(17(29)26(2)19(25)30)27-10-13(14-7-4-8-31-14)28(18(27)24-16)12-6-3-5-11(9-12)20(21,22)23/h3-10H,1-2H3
InChIKeyJWBFZGXQXXERIN-UHFFFAOYSA-N
XLogP3.42
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione (CID 3511947) is 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(-c4cccc(C(F)(F)F)c4)c(-c4cccs4)cn23)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is JWBFZGXQXXERIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2S/c1-25-16-15(17(29)26(2)19(25)30)27-10-13(14-7-4-8-31-14)28(18(27)24-16)12-6-3-5-11(9-12)20(21,22)23/h3-10H,1-2H3.
What are the key properties of 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 445.43 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3511947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).