N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C9H10F3N3O2S — CID 47156609

IUPACN-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-1-3-13-8(15-7)14-6-2-4-18(16,17)5-6/h1,3,6H,2,4-5H2,(H,13,14,15)
InChIKeyVZIWYAPELFQMCA-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.09
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 47156609) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID47156609
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)7-1-3-13-8(15-7)14-6-2-4-18(16,17)5-6/h1,3,6H,2,4-5H2,(H,13,14,15)
InChIKeyVZIWYAPELFQMCA-UHFFFAOYSA-N
XLogP1.09
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 47156609) is N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine is O=S1(=O)CCC(Nc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VZIWYAPELFQMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)7-1-3-13-8(15-7)14-6-2-4-18(16,17)5-6/h1,3,6H,2,4-5H2,(H,13,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 281.26 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 47156609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).