N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

C11H12F3N5S — CID 80868144

IUPACN-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCCNc1cc(-n2cc(C(F)(F)F)cn2)nc(SC)n1
InChIInChI=1S/C11H12F3N5S/c1-3-15-8-4-9(18-10(17-8)20-2)19-6-7(5-16-19)11(12,13)14/h4-6H,3H2,1-2H3,(H,15,17,18)
InChIKeyWEULNXPLGXXLHR-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.83
Rot. Bonds4

About N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine

N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 80868144) has the molecular formula C11H12F3N5S and a molecular weight of 303.31 g/mol. Its IUPAC name is N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID80868144
Molecular FormulaC11H12F3N5S
Molecular Weight303.31 g/mol
Exact Mass303.08
IUPAC NameN-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCCNc1cc(-n2cc(C(F)(F)F)cn2)nc(SC)n1
InChIInChI=1S/C11H12F3N5S/c1-3-15-8-4-9(18-10(17-8)20-2)19-6-7(5-16-19)11(12,13)14/h4-6H,3H2,1-2H3,(H,15,17,18)
InChIKeyWEULNXPLGXXLHR-UHFFFAOYSA-N
XLogP2.83
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 80868144) is N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is CCNc1cc(-n2cc(C(F)(F)F)cn2)nc(SC)n1.
What is the InChIKey of N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is WEULNXPLGXXLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S/c1-3-15-8-4-9(18-10(17-8)20-2)19-6-7(5-16-19)11(12,13)14/h4-6H,3H2,1-2H3,(H,15,17,18).
What are the key properties of N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 303.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methylsulfanyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 80868144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).