6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine

C20H19F3N8O2 — CID 134485927

IUPAC6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine
SMILESCOc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)ccc1OC1=CC(N)N=C(N)N1
InChIInChI=1S/C20H19F3N8O2/c1-32-14-7-10(5-6-13(14)33-16-9-15(24)27-18(25)28-16)17-29-19(31-30-17)26-12-4-2-3-11(8-12)20(21,22)23/h2-9,15H,24H2,1H3,(H3,25,27,28)(H2,26,29,30,31)
InChIKeyQXOKOVJSKLLWHP-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.67
Rot. Bonds6

About 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine

6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine (PubChem CID 134485927) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine
PubChem CID134485927
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine
SMILESCOc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)ccc1OC1=CC(N)N=C(N)N1
InChIInChI=1S/C20H19F3N8O2/c1-32-14-7-10(5-6-13(14)33-16-9-15(24)27-18(25)28-16)17-29-19(31-30-17)26-12-4-2-3-11(8-12)20(21,22)23/h2-9,15H,24H2,1H3,(H3,25,27,28)(H2,26,29,30,31)
InChIKeyQXOKOVJSKLLWHP-UHFFFAOYSA-N
XLogP2.67
TPSA148.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine?
The IUPAC name of 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine (CID 134485927) is 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine?
The canonical SMILES for 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine is COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n[nH]2)ccc1OC1=CC(N)N=C(N)N1.
What is the InChIKey of 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine?
The InChIKey is QXOKOVJSKLLWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-32-14-7-10(5-6-13(14)33-16-9-15(24)27-18(25)28-16)17-29-19(31-30-17)26-12-4-2-3-11(8-12)20(21,22)23/h2-9,15H,24H2,1H3,(H3,25,27,28)(H2,26,29,30,31).
What are the key properties of 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine?
6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine has a molecular weight of 460.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-1,4-dihydropyrimidine-2,4-diamine is sourced from PubChem (CID 134485927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).