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

C20H15ClF3N7O2 — CID 53371898

IUPAC4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine
SMILESCOc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C20H15ClF3N7O2/c1-32-15-9-16(28-18(25)27-15)33-12-5-2-10(3-6-12)17-29-19(31-30-17)26-11-4-7-14(21)13(8-11)20(22,23)24/h2-9H,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyNPGAITWRIVMXIW-UHFFFAOYSA-N
MW477.83 g/mol
LogP5.06
Rot. Bonds6

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

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine (PubChem CID 53371898) has the molecular formula C20H15ClF3N7O2 and a molecular weight of 477.83 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine
PubChem CID53371898
Molecular FormulaC20H15ClF3N7O2
Molecular Weight477.83 g/mol
Exact Mass477.09
IUPAC Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine
SMILESCOc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1
InChIInChI=1S/C20H15ClF3N7O2/c1-32-15-9-16(28-18(25)27-15)33-12-5-2-10(3-6-12)17-29-19(31-30-17)26-11-4-7-14(21)13(8-11)20(22,23)24/h2-9H,1H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyNPGAITWRIVMXIW-UHFFFAOYSA-N
XLogP5.06
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.83
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CID 53328059
6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
CID 11518306
6-{4-[5-(4-chloro-3-trifluoromethyl-phenylamino)-4H-[1,2,4]triazol-3-yl]phenoxy}-pyrimidine-2,4-diamine
CID 11605058
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 11618874
N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-(4-{[6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl]oxy}phenyl)urea
CID 23633850
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]oxy]phenyl]urea
CID 49854714
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-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
CID 53372022

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine (CID 53371898) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine is COc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.
What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
The InChIKey is NPGAITWRIVMXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N7O2/c1-32-15-9-16(28-18(25)27-15)33-12-5-2-10(3-6-12)17-29-19(31-30-17)26-11-4-7-14(21)13(8-11)20(22,23)24/h2-9H,1H3,(H2,25,27,28)(H2,26,29,30,31).
What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine?
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine has a molecular weight of 477.83 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxypyrimidin-2-amine is sourced from PubChem (CID 53371898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).