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

C22H22ClN7O2 — CID 53477432

IUPAC6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C22H22ClN7O2/c1-4-31-22-26-17(24)11-18(27-22)32-16-7-5-14(6-8-16)20-28-21(30-29-20)25-15-9-12(2)19(23)13(3)10-15/h5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30)
InChIKeyKJDLNTZGQPAKTH-UHFFFAOYSA-N
MW451.92 g/mol
LogP5.05
Rot. Bonds7

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

6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (PubChem CID 53477432) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
PubChem CID53477432
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C22H22ClN7O2/c1-4-31-22-26-17(24)11-18(27-22)32-16-7-5-14(6-8-16)20-28-21(30-29-20)25-15-9-12(2)19(23)13(3)10-15/h5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30)
InChIKeyKJDLNTZGQPAKTH-UHFFFAOYSA-N
XLogP5.05
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 55.05
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-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The IUPAC name of 6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (CID 53477432) is 6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(C)c4)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The InChIKey is KJDLNTZGQPAKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-4-31-22-26-17(24)11-18(27-22)32-16-7-5-14(6-8-16)20-28-21(30-29-20)25-15-9-12(2)19(23)13(3)10-15/h5-11H,4H2,1-3H3,(H2,24,26,27)(H2,25,28,29,30).
What are the key properties of 6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
6-[4-[3-(4-chloro-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine has a molecular weight of 451.92 g/mol, XLogP of 5.05, 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-3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is sourced from PubChem (CID 53477432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).