6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one

C16H16F3N5O — CID 5271373

IUPAC6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one
SMILESCc1ccc(Cn2c(=O)[nH]c3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H16F3N5O/c1-9-4-6-10(7-5-9)8-24-13-11(20-15(24)25)12(23(2)3)21-14(22-13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25)
InChIKeyZUDKCBCUQBNJDL-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.56
Rot. Bonds3

About 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one

6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one (PubChem CID 5271373) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one
PubChem CID5271373
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one
SMILESCc1ccc(Cn2c(=O)[nH]c3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C16H16F3N5O/c1-9-4-6-10(7-5-9)8-24-13-11(20-15(24)25)12(23(2)3)21-14(22-13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25)
InChIKeyZUDKCBCUQBNJDL-UHFFFAOYSA-N
XLogP2.56
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one?
The IUPAC name of 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one (CID 5271373) is 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one.
What is the SMILES notation for 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one?
The canonical SMILES for 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one is Cc1ccc(Cn2c(=O)[nH]c3c(N(C)C)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one?
The InChIKey is ZUDKCBCUQBNJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-9-4-6-10(7-5-9)8-24-13-11(20-15(24)25)12(23(2)3)21-14(22-13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25).
What are the key properties of 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one?
6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one has a molecular weight of 351.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)-7H-purin-8-one is sourced from PubChem (CID 5271373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).