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

C9H6F3N5OS — CID 106774921

IUPAC2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(Sc2nccc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H6F3N5OS/c10-9(11,12)7-15-4(13)3-6(17-7)19-8-14-2-1-5(18)16-8/h1-3H,(H2,13,15,17)(H,14,16,18)
InChIKeyAFWLZFABQLYAOS-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.31
Rot. Bonds2

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

2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 106774921) has the molecular formula C9H6F3N5OS and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID106774921
Molecular FormulaC9H6F3N5OS
Molecular Weight289.24 g/mol
Exact Mass289.02
IUPAC Name2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(Sc2nccc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C9H6F3N5OS/c10-9(11,12)7-15-4(13)3-6(17-7)19-8-14-2-1-5(18)16-8/h1-3H,(H2,13,15,17)(H,14,16,18)
InChIKeyAFWLZFABQLYAOS-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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Related Compounds

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106768602
2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774920
2-[6-(ethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106774923
2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 106776521
3-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785233
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 113601716
2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-methylacetamide
CID 114232312
2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
CID 114235110
2-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 114566667
2-(6-fluoropyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 115417278
4-amino-2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 136802782
4-methyl-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 136802786

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 106774921) is 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(Sc2nccc(=O)[nH]2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is AFWLZFABQLYAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5OS/c10-9(11,12)7-15-4(13)3-6(17-7)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-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
2-[6-amino-2-(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-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 106774921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).