[2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H18F3N3O — CID 134539200

IUPAC[2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(Nc1ncc(C(=O)c2cccc(C(F)(F)F)c2)cn1)c1ccccc1
InChIInChI=1S/C21H18F3N3O/c1-20(2,16-8-4-3-5-9-16)27-19-25-12-15(13-26-19)18(28)14-7-6-10-17(11-14)21(22,23)24/h3-13H,1-2H3,(H,25,26,27)
InChIKeyVPQSHZNXENRMQC-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.07
Rot. Bonds5

About [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 134539200) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID134539200
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name[2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(Nc1ncc(C(=O)c2cccc(C(F)(F)F)c2)cn1)c1ccccc1
InChIInChI=1S/C21H18F3N3O/c1-20(2,16-8-4-3-5-9-16)27-19-25-12-15(13-26-19)18(28)14-7-6-10-17(11-14)21(22,23)24/h3-13H,1-2H3,(H,25,26,27)
InChIKeyVPQSHZNXENRMQC-UHFFFAOYSA-N
XLogP5.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 134539200) is [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is CC(C)(Nc1ncc(C(=O)c2cccc(C(F)(F)F)c2)cn1)c1ccccc1.
What is the InChIKey of [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VPQSHZNXENRMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-20(2,16-8-4-3-5-9-16)27-19-25-12-15(13-26-19)18(28)14-7-6-10-17(11-14)21(22,23)24/h3-13H,1-2H3,(H,25,26,27).
What are the key properties of [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 385.39 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylpropan-2-ylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134539200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).