4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one

C12H16F3N5O — CID 106198352

IUPAC4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCCCNc1cc(NC2CNC(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O/c1-2-3-16-8-5-9(18-7-4-10(21)17-6-7)20-11(19-8)12(13,14)15/h5,7H,2-4,6H2,1H3,(H,17,21)(H2,16,18,19,20)
InChIKeyPAEGKAANHZVAFD-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.62
Rot. Bonds5

About 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one

4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 106198352) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
PubChem CID106198352
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCCCNc1cc(NC2CNC(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O/c1-2-3-16-8-5-9(18-7-4-10(21)17-6-7)20-11(19-8)12(13,14)15/h5,7H,2-4,6H2,1H3,(H,17,21)(H2,16,18,19,20)
InChIKeyPAEGKAANHZVAFD-UHFFFAOYSA-N
XLogP1.62
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one (CID 106198352) is 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one is CCCNc1cc(NC2CNC(=O)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is PAEGKAANHZVAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-2-3-16-8-5-9(18-7-4-10(21)17-6-7)20-11(19-8)12(13,14)15/h5,7H,2-4,6H2,1H3,(H,17,21)(H2,16,18,19,20).
What are the key properties of 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one?
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 303.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 106198352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).