6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine

C10H10F3N5OS — CID 172859362

IUPAC6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(CC(F)(F)F)no2)n1
InChIInChI=1S/C10H10F3N5OS/c1-5-2-6(14)16-9(15-5)20-4-8-17-7(18-19-8)3-10(11,12)13/h2H,3-4H2,1H3,(H2,14,15,16)
InChIKeyZDJZBROQNMYTFX-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.15
Rot. Bonds4

About 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine

6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine (PubChem CID 172859362) has the molecular formula C10H10F3N5OS and a molecular weight of 305.29 g/mol. Its IUPAC name is 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
PubChem CID172859362
Molecular FormulaC10H10F3N5OS
Molecular Weight305.29 g/mol
Exact Mass305.06
IUPAC Name6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2nc(CC(F)(F)F)no2)n1
InChIInChI=1S/C10H10F3N5OS/c1-5-2-6(14)16-9(15-5)20-4-8-17-7(18-19-8)3-10(11,12)13/h2H,3-4H2,1H3,(H2,14,15,16)
InChIKeyZDJZBROQNMYTFX-UHFFFAOYSA-N
XLogP2.15
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine (CID 172859362) is 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine is Cc1cc(N)nc(SCc2nc(CC(F)(F)F)no2)n1.
What is the InChIKey of 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
The InChIKey is ZDJZBROQNMYTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5OS/c1-5-2-6(14)16-9(15-5)20-4-8-17-7(18-19-8)3-10(11,12)13/h2H,3-4H2,1H3,(H2,14,15,16).
What are the key properties of 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine?
6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine has a molecular weight of 305.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 172859362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).