1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C11H13F3N4O — CID 95840833

IUPAC1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C11H13F3N4O/c1-6(19)18-4-2-3-8(18)7-5-9(11(12,13)14)17-10(15)16-7/h5,8H,2-4H2,1H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyLLSNBPUCJVRJTP-QMMMGPOBSA-N
MW274.25 g/mol
LogP1.76
Rot. Bonds1

About 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95840833) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID95840833
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1cc(C(F)(F)F)nc(N)n1
InChIInChI=1S/C11H13F3N4O/c1-6(19)18-4-2-3-8(18)7-5-9(11(12,13)14)17-10(15)16-7/h5,8H,2-4H2,1H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyLLSNBPUCJVRJTP-QMMMGPOBSA-N
XLogP1.76
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 95840833) is 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1c1cc(C(F)(F)F)nc(N)n1.
What is the InChIKey of 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LLSNBPUCJVRJTP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13F3N4O/c1-6(19)18-4-2-3-8(18)7-5-9(11(12,13)14)17-10(15)16-7/h5,8H,2-4H2,1H3,(H2,15,16,17)/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 274.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95840833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).