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

C9H6F3N5OS — CID 114566667

IUPAC2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1
InChIInChI=1S/C9H6F3N5OS/c10-9(11,12)4-3-6(17-7(13)15-4)19-8-14-2-1-5(18)16-8/h1-3H,(H2,13,15,17)(H,14,16,18)
InChIKeyYRLUUNYYISEOTB-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.31
Rot. Bonds2

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

2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 114566667) has the molecular formula C9H6F3N5OS and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID114566667
Molecular FormulaC9H6F3N5OS
Molecular Weight289.24 g/mol
Exact Mass289.02
IUPAC Name2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1
InChIInChI=1S/C9H6F3N5OS/c10-9(11,12)4-3-6(17-7(13)15-4)19-8-14-2-1-5(18)16-8/h1-3H,(H2,13,15,17)(H,14,16,18)
InChIKeyYRLUUNYYISEOTB-UHFFFAOYSA-N
XLogP1.31
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 114566667) is 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is Nc1nc(Sc2nccc(=O)[nH]2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is YRLUUNYYISEOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5OS/c10-9(11,12)4-3-6(17-7(13)15-4)19-8-14-2-1-5(18)16-8/h1-3H,(H2,13,15,17)(H,14,16,18).
What are the key properties of 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 289.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114566667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).