3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one

C21H16F3N5O — CID 47001606

IUPAC3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one
SMILESO=C1N(Cc2ccccc2)C(c2ccccc2)=NC1(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)20(28-19-25-12-7-13-26-19)18(30)29(14-15-8-3-1-4-9-15)17(27-20)16-10-5-2-6-11-16/h1-13H,14H2,(H,25,26,28)
InChIKeyHHZQABCGNKLLEA-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.64
Rot. Bonds5

About 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one

3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one (PubChem CID 47001606) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one.

Molecular Properties

Compound Name3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one
PubChem CID47001606
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one
SMILESO=C1N(Cc2ccccc2)C(c2ccccc2)=NC1(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)20(28-19-25-12-7-13-26-19)18(30)29(14-15-8-3-1-4-9-15)17(27-20)16-10-5-2-6-11-16/h1-13H,14H2,(H,25,26,28)
InChIKeyHHZQABCGNKLLEA-UHFFFAOYSA-N
XLogP3.64
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one?
The IUPAC name of 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one (CID 47001606) is 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one.
What is the SMILES notation for 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one?
The canonical SMILES for 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one is O=C1N(Cc2ccccc2)C(c2ccccc2)=NC1(Nc1ncccn1)C(F)(F)F.
What is the InChIKey of 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one?
The InChIKey is HHZQABCGNKLLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)20(28-19-25-12-7-13-26-19)18(30)29(14-15-8-3-1-4-9-15)17(27-20)16-10-5-2-6-11-16/h1-13H,14H2,(H,25,26,28).
What are the key properties of 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one?
3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one has a molecular weight of 411.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-phenyl-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)imidazol-4-one is sourced from PubChem (CID 47001606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).