4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine

C21H19F3N8OS — CID 53475747

IUPAC4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESNCCSc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C21H19F3N8OS/c22-21(23,24)13-2-1-3-14(10-13)27-20-30-18(31-32-20)12-4-6-15(7-5-12)33-16-11-17(34-9-8-25)29-19(26)28-16/h1-7,10-11H,8-9,25H2,(H2,26,28,29)(H2,27,30,31,32)
InChIKeyQCKQGZOYKOPUBL-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.45
Rot. Bonds8

About 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine

4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (PubChem CID 53475747) has the molecular formula C21H19F3N8OS and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
PubChem CID53475747
Molecular FormulaC21H19F3N8OS
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESNCCSc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C21H19F3N8OS/c22-21(23,24)13-2-1-3-14(10-13)27-20-30-18(31-32-20)12-4-6-15(7-5-12)33-16-11-17(34-9-8-25)29-19(26)28-16/h1-7,10-11H,8-9,25H2,(H2,26,28,29)(H2,27,30,31,32)
InChIKeyQCKQGZOYKOPUBL-UHFFFAOYSA-N
XLogP4.45
TPSA140.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CID 53328059
2-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
CID 53371770
2-methylsulfanyl-6-[4-[3-[2-methyl-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
CID 53371897
2-methoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
CID 53371899
6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
CID 53371900
6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-(trifluoromethylsulfanyl)pyrimidin-4-amine
CID 53371901
4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
CID 53372024
5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 53372026
6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
CID 53372027
6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-[1,2,4]triazol-3-yl)-phenoxy]-pyrimidine-2,4-diamine
CID 53372160
4-Methoxy-6-[4-(5-[3-(trifluoromethyl)phenyl]amino-4H-1,2,4-triazol-3-yl)phenoxy]pyrimidin-2-amine
CID 53372162
2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
CID 53372163

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (CID 53475747) is 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is NCCSc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The InChIKey is QCKQGZOYKOPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8OS/c22-21(23,24)13-2-1-3-14(10-13)27-20-30-18(31-32-20)12-4-6-15(7-5-12)33-16-11-17(34-9-8-25)29-19(26)28-16/h1-7,10-11H,8-9,25H2,(H2,26,28,29)(H2,27,30,31,32).
What are the key properties of 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine has a molecular weight of 488.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 53475747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).