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

C19H15F3N8O — CID 53372160

IUPAC6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C19H15F3N8O/c20-19(21,22)11-2-1-3-12(8-11)25-18-28-16(29-30-18)10-4-6-13(7-5-10)31-15-9-14(23)26-17(24)27-15/h1-9H,(H4,23,24,26,27)(H2,25,28,29,30)
InChIKeyWYQMFOWHZIAEFC-UHFFFAOYSA-N
MW428.38 g/mol
LogP3.98
Rot. Bonds5

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

6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (PubChem CID 53372160) has the molecular formula C19H15F3N8O and a molecular weight of 428.38 g/mol. Its IUPAC name is 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
PubChem CID53372160
Molecular FormulaC19H15F3N8O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C19H15F3N8O/c20-19(21,22)11-2-1-3-12(8-11)25-18-28-16(29-30-18)10-4-6-13(7-5-10)31-15-9-14(23)26-17(24)27-15/h1-9H,(H4,23,24,26,27)(H2,25,28,29,30)
InChIKeyWYQMFOWHZIAEFC-UHFFFAOYSA-N
XLogP3.98
TPSA140.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

CID 53328059
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CID 146291334
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CID 53476185
CID 53476185
CID 86578622
CID 86578622
CID 86579053
CID 86579053
CID 136354415
CID 136354415
CID 9969709
CID 9969709
CID 11518306
CID 11518306
CID 11605058
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CID 16736085

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (CID 53372160) is 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.
What is the InChIKey of 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The InChIKey is WYQMFOWHZIAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N8O/c20-19(21,22)11-2-1-3-12(8-11)25-18-28-16(29-30-18)10-4-6-13(7-5-10)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-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine has a molecular weight of 428.38 g/mol, XLogP of 3.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 53372160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).