2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

C11H8F3N3OS — CID 57092956

IUPAC2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1ncc(Sc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)6-1-3-7(4-2-6)19-8-5-16-10(15)17-9(8)18/h1-5H,(H3,15,16,17,18)
InChIKeyRDAGUMWFQQUDKV-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.52
Rot. Bonds2

About 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 57092956) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID57092956
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1ncc(Sc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8F3N3OS/c12-11(13,14)6-1-3-7(4-2-6)19-8-5-16-10(15)17-9(8)18/h1-5H,(H3,15,16,17,18)
InChIKeyRDAGUMWFQQUDKV-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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 57092956) is 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is Nc1ncc(Sc2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RDAGUMWFQQUDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c12-11(13,14)6-1-3-7(4-2-6)19-8-5-16-10(15)17-9(8)18/h1-5H,(H3,15,16,17,18).
What are the key properties of 2-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
2-amino-5-[4-(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-amino-5-[4-(trifluoromethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 57092956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).