6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

C19H15F3N8O2 — CID 59135308

IUPAC6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4ccc(OC(F)(F)F)cc4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C19H15F3N8O2/c20-19(21,22)32-13-7-3-11(4-8-13)25-18-28-16(29-30-18)10-1-5-12(6-2-10)31-15-9-14(23)26-17(24)27-15/h1-9H,(H4,23,24,26,27)(H2,25,28,29,30)
InChIKeyQJYDREVIGQYGRA-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.86
Rot. Bonds6

About 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (PubChem CID 59135308) has the molecular formula C19H15F3N8O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
PubChem CID59135308
Molecular FormulaC19H15F3N8O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4ccc(OC(F)(F)F)cc4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C19H15F3N8O2/c20-19(21,22)32-13-7-3-11(4-8-13)25-18-28-16(29-30-18)10-1-5-12(6-2-10)31-15-9-14(23)26-17(24)27-15/h1-9H,(H4,23,24,26,27)(H2,25,28,29,30)
InChIKeyQJYDREVIGQYGRA-UHFFFAOYSA-N
XLogP3.86
TPSA149.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (CID 59135308) is 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is Nc1cc(Oc2ccc(-c3nc(Nc4ccc(OC(F)(F)F)cc4)n[nH]3)cc2)nc(N)n1.
What is the InChIKey of 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The InChIKey is QJYDREVIGQYGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O2/c20-19(21,22)32-13-7-3-11(4-8-13)25-18-28-16(29-30-18)10-1-5-12(6-2-10)31-15-9-14(23)26-17(24)27-15/h1-9H,(H4,23,24,26,27)(H2,25,28,29,30).
What are the key properties of 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine has a molecular weight of 444.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-(trifluoromethoxy)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 59135308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).