7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione

C23H18F3N5O4 — CID 1256601

IUPAC7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H18F3N5O4/c1-28-19-18(20(32)29(2)22(28)33)30-12-17(13-5-4-6-16(11-13)34-3)31(21(30)27-19)14-7-9-15(10-8-14)35-23(24,25)26/h4-12H,1-3H3
InChIKeyXCZOVLQLYTVLLX-UHFFFAOYSA-N
MW485.42 g/mol
LogP3.25
Rot. Bonds4

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

7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 1256601) has the molecular formula C23H18F3N5O4 and a molecular weight of 485.42 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID1256601
Molecular FormulaC23H18F3N5O4
Molecular Weight485.42 g/mol
Exact Mass485.13
IUPAC Name7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H18F3N5O4/c1-28-19-18(20(32)29(2)22(28)33)30-12-17(13-5-4-6-16(11-13)34-3)31(21(30)27-19)14-7-9-15(10-8-14)35-23(24,25)26/h4-12H,1-3H3
InChIKeyXCZOVLQLYTVLLX-UHFFFAOYSA-N
XLogP3.25
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione (CID 1256601) is 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione is COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is XCZOVLQLYTVLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4/c1-28-19-18(20(32)29(2)22(28)33)30-12-17(13-5-4-6-16(11-13)34-3)31(21(30)27-19)14-7-9-15(10-8-14)35-23(24,25)26/h4-12H,1-3H3.
What are the key properties of 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione?
7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 485.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)-2,4-dimethyl-6-[4-(trifluoromethoxy)phenyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1256601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).