4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one

C9H9F3N4O — CID 103952529

IUPAC4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2nccc(C(F)(F)F)n2)CN1
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)6-1-2-13-8(16-6)15-5-3-7(17)14-4-5/h1-2,5H,3-4H2,(H,14,17)(H,13,15,16)
InChIKeyJJXSJKZUBYXXMR-UHFFFAOYSA-N
MW246.19 g/mol
LogP0.80
Rot. Bonds2

About 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one

4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one (PubChem CID 103952529) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
PubChem CID103952529
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
SMILESO=C1CC(Nc2nccc(C(F)(F)F)n2)CN1
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)6-1-2-13-8(16-6)15-5-3-7(17)14-4-5/h1-2,5H,3-4H2,(H,14,17)(H,13,15,16)
InChIKeyJJXSJKZUBYXXMR-UHFFFAOYSA-N
XLogP0.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one (CID 103952529) is 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one is O=C1CC(Nc2nccc(C(F)(F)F)n2)CN1.
What is the InChIKey of 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one?
The InChIKey is JJXSJKZUBYXXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c10-9(11,12)6-1-2-13-8(16-6)15-5-3-7(17)14-4-5/h1-2,5H,3-4H2,(H,14,17)(H,13,15,16).
What are the key properties of 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one?
4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one has a molecular weight of 246.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 103952529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).