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

C22H23N7O2 — CID 53477319

IUPAC6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C22H23N7O2/c1-4-30-22-25-18(23)12-19(26-22)31-16-10-8-15(9-11-16)20-27-21(29-28-20)24-17-7-5-6-13(2)14(17)3/h5-12H,4H2,1-3H3,(H2,23,25,26)(H2,24,27,28,29)
InChIKeyBOMUJVIVPSJFSR-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.40
Rot. Bonds7

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

6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (PubChem CID 53477319) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
PubChem CID53477319
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
SMILESCCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1
InChIInChI=1S/C22H23N7O2/c1-4-30-22-25-18(23)12-19(26-22)31-16-10-8-15(9-11-16)20-27-21(29-28-20)24-17-7-5-6-13(2)14(17)3/h5-12H,4H2,1-3H3,(H2,23,25,26)(H2,24,27,28,29)
InChIKeyBOMUJVIVPSJFSR-UHFFFAOYSA-N
XLogP4.40
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The IUPAC name of 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (CID 53477319) is 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
The InChIKey is BOMUJVIVPSJFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-4-30-22-25-18(23)12-19(26-22)31-16-10-8-15(9-11-16)20-27-21(29-28-20)24-17-7-5-6-13(2)14(17)3/h5-12H,4H2,1-3H3,(H2,23,25,26)(H2,24,27,28,29).
What are the key properties of 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?
6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine has a molecular weight of 417.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is sourced from PubChem (CID 53477319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).