6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine

C23H24ClN7O2 — CID 118579381

IUPAC6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C23H24ClN7O2/c1-5-32-23-27-18(25)11-19(28-23)33-16-8-6-15(7-9-16)21-29-22(31-30-21)26-17-10-12(2)20(24)14(4)13(17)3/h6-11H,5H2,1-4H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyAERRIRISURIOQG-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.36
Rot. Bonds7

About 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine

6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (PubChem CID 118579381) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
PubChem CID118579381
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C23H24ClN7O2/c1-5-32-23-27-18(25)11-19(28-23)33-16-8-6-15(7-9-16)21-29-22(31-30-21)26-17-10-12(2)20(24)14(4)13(17)3/h6-11H,5H2,1-4H3,(H2,25,27,28)(H2,26,29,30,31)
InChIKeyAERRIRISURIOQG-UHFFFAOYSA-N
XLogP5.36
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The IUPAC name of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (CID 118579381) is 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4C)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The InChIKey is AERRIRISURIOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-5-32-23-27-18(25)11-19(28-23)33-16-8-6-15(7-9-16)21-29-22(31-30-21)26-17-10-12(2)20(24)14(4)13(17)3/h6-11H,5H2,1-4H3,(H2,25,27,28)(H2,26,29,30,31).
What are the key properties of 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine has a molecular weight of 465.95 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-chloro-2,3,5-trimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is sourced from PubChem (CID 118579381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).