3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile

C12H16F3N5 — CID 114564612

IUPAC3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
SMILESCNc1nc(N(CCC#N)C(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5/c1-8(2)20(6-4-5-16)10-7-9(12(13,14)15)18-11(17-3)19-10/h7-8H,4,6H2,1-3H3,(H,17,18,19)
InChIKeyCWMRLWRDBUBOFT-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.67
Rot. Bonds5

About 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile

3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile (PubChem CID 114564612) has the molecular formula C12H16F3N5 and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
PubChem CID114564612
Molecular FormulaC12H16F3N5
Molecular Weight287.29 g/mol
Exact Mass287.14
IUPAC Name3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
SMILESCNc1nc(N(CCC#N)C(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5/c1-8(2)20(6-4-5-16)10-7-9(12(13,14)15)18-11(17-3)19-10/h7-8H,4,6H2,1-3H3,(H,17,18,19)
InChIKeyCWMRLWRDBUBOFT-UHFFFAOYSA-N
XLogP2.67
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile (CID 114564612) is 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile is CNc1nc(N(CCC#N)C(C)C)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
The InChIKey is CWMRLWRDBUBOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5/c1-8(2)20(6-4-5-16)10-7-9(12(13,14)15)18-11(17-3)19-10/h7-8H,4,6H2,1-3H3,(H,17,18,19).
What are the key properties of 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile?
3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile has a molecular weight of 287.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 114564612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).