4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

C13H11F4N3S — CID 141404916

IUPAC4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cc(Nc2nccc(F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4N3S/c1-21-7-8-4-9(13(15,16)17)6-10(5-8)19-12-18-3-2-11(14)20-12/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyUMDKBGBQUJDKJH-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.24
Rot. Bonds4

About 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 141404916) has the molecular formula C13H11F4N3S and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID141404916
Molecular FormulaC13H11F4N3S
Molecular Weight317.31 g/mol
Exact Mass317.06
IUPAC Name4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cc(Nc2nccc(F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4N3S/c1-21-7-8-4-9(13(15,16)17)6-10(5-8)19-12-18-3-2-11(14)20-12/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyUMDKBGBQUJDKJH-UHFFFAOYSA-N
XLogP4.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 141404916) is 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is CSCc1cc(Nc2nccc(F)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is UMDKBGBQUJDKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3S/c1-21-7-8-4-9(13(15,16)17)6-10(5-8)19-12-18-3-2-11(14)20-12/h2-6H,7H2,1H3,(H,18,19,20).
What are the key properties of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 317.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141404916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).