2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine

C13H16F3N5S — CID 19621145

IUPAC2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(SCCN)n2)c(C)n1
InChIInChI=1S/C13H16F3N5S/c1-3-21-7-9(8(2)20-21)10-6-11(13(14,15)16)19-12(18-10)22-5-4-17/h6-7H,3-5,17H2,1-2H3
InChIKeyGFTJQCRFNDIUJP-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.74
Rot. Bonds5

About 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine

2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine (PubChem CID 19621145) has the molecular formula C13H16F3N5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine
PubChem CID19621145
Molecular FormulaC13H16F3N5S
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(SCCN)n2)c(C)n1
InChIInChI=1S/C13H16F3N5S/c1-3-21-7-9(8(2)20-21)10-6-11(13(14,15)16)19-12(18-10)22-5-4-17/h6-7H,3-5,17H2,1-2H3
InChIKeyGFTJQCRFNDIUJP-UHFFFAOYSA-N
XLogP2.74
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
The IUPAC name of 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine (CID 19621145) is 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine.
What is the SMILES notation for 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
The canonical SMILES for 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine is CCn1cc(-c2cc(C(F)(F)F)nc(SCCN)n2)c(C)n1.
What is the InChIKey of 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
The InChIKey is GFTJQCRFNDIUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5S/c1-3-21-7-9(8(2)20-21)10-6-11(13(14,15)16)19-12(18-10)22-5-4-17/h6-7H,3-5,17H2,1-2H3.
What are the key properties of 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine?
2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine has a molecular weight of 331.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanamine is sourced from PubChem (CID 19621145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).