5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C13H20F3N3S — CID 68950116

IUPAC5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCc1nc(SC)nc(NCC(F)(F)F)c1C(C)CC
InChIInChI=1S/C13H20F3N3S/c1-5-8(3)10-9(6-2)18-12(20-4)19-11(10)17-7-13(14,15)16/h8H,5-7H2,1-4H3,(H,17,18,19)
InChIKeyOQNBQLZQLYYQCC-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.25
Rot. Bonds6

About 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 68950116) has the molecular formula C13H20F3N3S and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID68950116
Molecular FormulaC13H20F3N3S
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCc1nc(SC)nc(NCC(F)(F)F)c1C(C)CC
InChIInChI=1S/C13H20F3N3S/c1-5-8(3)10-9(6-2)18-12(20-4)19-11(10)17-7-13(14,15)16/h8H,5-7H2,1-4H3,(H,17,18,19)
InChIKeyOQNBQLZQLYYQCC-UHFFFAOYSA-N
XLogP4.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 68950116) is 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCc1nc(SC)nc(NCC(F)(F)F)c1C(C)CC.
What is the InChIKey of 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is OQNBQLZQLYYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-5-8(3)10-9(6-2)18-12(20-4)19-11(10)17-7-13(14,15)16/h8H,5-7H2,1-4H3,(H,17,18,19).
What are the key properties of 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 307.39 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 68950116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).