5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

C15H16F3N3OS — CID 71738710

IUPAC5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCSCCOc1cnc(NCc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C15H16F3N3OS/c1-23-6-5-22-13-9-20-14(21-10-13)19-8-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20,21)
InChIKeyRZRKANRAFAMZMK-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.85
Rot. Bonds7

About 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 71738710) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID71738710
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCSCCOc1cnc(NCc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C15H16F3N3OS/c1-23-6-5-22-13-9-20-14(21-10-13)19-8-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20,21)
InChIKeyRZRKANRAFAMZMK-UHFFFAOYSA-N
XLogP3.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
5-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 114600577
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methanamine
CID 79782023
4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28878737
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
6-ethyl-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 103867430
2-N-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80771252
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117089102
5-methyl-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrimidin-2-amine
CID 133423753
2-methoxy-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 791955
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 71738710) is 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is CSCCOc1cnc(NCc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is RZRKANRAFAMZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-23-6-5-22-13-9-20-14(21-10-13)19-8-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20,21).
What are the key properties of 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 343.37 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 71738710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).