1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine

C12H18F3N3S — CID 65038404

IUPAC1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine
SMILESCCC(N)C(Sc1nc(C)c(C)c(C)n1)C(F)(F)F
InChIInChI=1S/C12H18F3N3S/c1-5-9(16)10(12(13,14)15)19-11-17-7(3)6(2)8(4)18-11/h9-10H,5,16H2,1-4H3
InChIKeyHTGMFYNQUOSLSA-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.16
Rot. Bonds4

About 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine

1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine (PubChem CID 65038404) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine
PubChem CID65038404
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine
SMILESCCC(N)C(Sc1nc(C)c(C)c(C)n1)C(F)(F)F
InChIInChI=1S/C12H18F3N3S/c1-5-9(16)10(12(13,14)15)19-11-17-7(3)6(2)8(4)18-11/h9-10H,5,16H2,1-4H3
InChIKeyHTGMFYNQUOSLSA-UHFFFAOYSA-N
XLogP3.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine?
The IUPAC name of 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine (CID 65038404) is 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine is CCC(N)C(Sc1nc(C)c(C)c(C)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine?
The InChIKey is HTGMFYNQUOSLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-5-9(16)10(12(13,14)15)19-11-17-7(3)6(2)8(4)18-11/h9-10H,5,16H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine?
1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine has a molecular weight of 293.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpentan-3-amine is sourced from PubChem (CID 65038404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).