N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine

C9H12F3N3S — CID 141126398

IUPACN-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCCSCCNc1ncncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3S/c1-2-16-4-3-14-8-7(9(10,11)12)5-13-6-15-8/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyWKBSKGKMCFALKT-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.66
Rot. Bonds5

About N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine

N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 141126398) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID141126398
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC NameN-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCCSCCNc1ncncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3S/c1-2-16-4-3-14-8-7(9(10,11)12)5-13-6-15-8/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyWKBSKGKMCFALKT-UHFFFAOYSA-N
XLogP2.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine (CID 141126398) is N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine is CCSCCNc1ncncc1C(F)(F)F.
What is the InChIKey of N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is WKBSKGKMCFALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-2-16-4-3-14-8-7(9(10,11)12)5-13-6-15-8/h5-6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine?
N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 251.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 141126398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).