2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile

C16H13F3N4OS2 — CID 58119091

IUPAC2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)Cc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C16H13F3N4OS2/c1-25-13-12(7-20)14(23-15(21)22-13)26-8-11(24)6-9-3-2-4-10(5-9)16(17,18)19/h2-5H,6,8H2,1H3,(H2,21,22,23)
InChIKeyYMFPDXHILLWUTL-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.58
Rot. Bonds6

About 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile

2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 58119091) has the molecular formula C16H13F3N4OS2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID58119091
Molecular FormulaC16H13F3N4OS2
Molecular Weight398.44 g/mol
Exact Mass398.05
IUPAC Name2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)Cc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C16H13F3N4OS2/c1-25-13-12(7-20)14(23-15(21)22-13)26-8-11(24)6-9-3-2-4-10(5-9)16(17,18)19/h2-5H,6,8H2,1H3,(H2,21,22,23)
InChIKeyYMFPDXHILLWUTL-UHFFFAOYSA-N
XLogP3.58
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile (CID 58119091) is 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCC(=O)Cc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is YMFPDXHILLWUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS2/c1-25-13-12(7-20)14(23-15(21)22-13)26-8-11(24)6-9-3-2-4-10(5-9)16(17,18)19/h2-5H,6,8H2,1H3,(H2,21,22,23).
What are the key properties of 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile?
2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 398.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 58119091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).