2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

C11H8F3N3OS — CID 54936001

IUPAC2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1ccc(Sc2nccc(=O)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)7-5-6(15)1-2-8(7)19-10-16-4-3-9(18)17-10/h1-5H,15H2,(H,16,17,18)
InChIKeyMZKDYHGAXONZQX-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.52
Rot. Bonds2

About 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 54936001) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID54936001
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1ccc(Sc2nccc(=O)[nH]2)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)7-5-6(15)1-2-8(7)19-10-16-4-3-9(18)17-10/h1-5H,15H2,(H,16,17,18)
InChIKeyMZKDYHGAXONZQX-UHFFFAOYSA-N
XLogP2.52
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 54936001) is 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is Nc1ccc(Sc2nccc(=O)[nH]2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is MZKDYHGAXONZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)7-5-6(15)1-2-8(7)19-10-16-4-3-9(18)17-10/h1-5H,15H2,(H,16,17,18).
What are the key properties of 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 287.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 54936001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).