2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C12H16F3N5O — CID 171492776

IUPAC2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCNCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H16F3N5O/c1-16-8-10(21)19-2-4-20(5-3-19)11-17-6-9(7-18-11)12(13,14)15/h6-7,16H,2-5,8H2,1H3
InChIKeyYATFRUZAGGSBFA-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.36
Rot. Bonds3

About 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 171492776) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID171492776
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCNCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H16F3N5O/c1-16-8-10(21)19-2-4-20(5-3-19)11-17-6-9(7-18-11)12(13,14)15/h6-7,16H,2-5,8H2,1H3
InChIKeyYATFRUZAGGSBFA-UHFFFAOYSA-N
XLogP0.36
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 171492776) is 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CNCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is YATFRUZAGGSBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-16-8-10(21)19-2-4-20(5-3-19)11-17-6-9(7-18-11)12(13,14)15/h6-7,16H,2-5,8H2,1H3.
What are the key properties of 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 303.29 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 171492776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).