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

C21H18F3N7O2 — CID 53475744

IUPAC4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C21H18F3N7O2/c1-2-32-16-11-17(28-19(25)27-16)33-15-8-6-12(7-9-15)18-29-20(31-30-18)26-14-5-3-4-13(10-14)21(22,23)24/h3-11H,2H2,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyGVAPOMBAJCGZAL-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.80
Rot. Bonds7

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

4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (PubChem CID 53475744) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
PubChem CID53475744
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESCCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C21H18F3N7O2/c1-2-32-16-11-17(28-19(25)27-16)33-15-8-6-12(7-9-15)18-29-20(31-30-18)26-14-5-3-4-13(10-14)21(22,23)24/h3-11H,2H2,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyGVAPOMBAJCGZAL-UHFFFAOYSA-N
XLogP4.80
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (CID 53475744) is 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is CCOc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.
What is the InChIKey of 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The InChIKey is GVAPOMBAJCGZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-2-32-16-11-17(28-19(25)27-16)33-15-8-6-12(7-9-15)18-29-20(31-30-18)26-14-5-3-4-13(10-14)21(22,23)24/h3-11H,2H2,1H3,(H2,25,27,28)(H2,26,29,30,31).
What are the key properties of 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine has a molecular weight of 457.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 53475744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).