2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol

C22H23N3O4 — CID 135656434

IUPAC2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol
SMILESCCOc1cc(O)c(-c2nc(N)ncc2-c2ccc3c(c2)OCCO3)cc1CC
InChIInChI=1S/C22H23N3O4/c1-3-13-9-15(17(26)11-19(13)27-4-2)21-16(12-24-22(23)25-21)14-5-6-18-20(10-14)29-8-7-28-18/h5-6,9-12,26H,3-4,7-8H2,1-2H3,(H2,23,24,25)
InChIKeyWNMCFUQFJGYXHK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.83
Rot. Bonds5

About 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol

2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol (PubChem CID 135656434) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol.

Molecular Properties

Compound Name2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol
PubChem CID135656434
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol
SMILESCCOc1cc(O)c(-c2nc(N)ncc2-c2ccc3c(c2)OCCO3)cc1CC
InChIInChI=1S/C22H23N3O4/c1-3-13-9-15(17(26)11-19(13)27-4-2)21-16(12-24-22(23)25-21)14-5-6-18-20(10-14)29-8-7-28-18/h5-6,9-12,26H,3-4,7-8H2,1-2H3,(H2,23,24,25)
InChIKeyWNMCFUQFJGYXHK-UHFFFAOYSA-N
XLogP3.83
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol?
The IUPAC name of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol (CID 135656434) is 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol.
What is the SMILES notation for 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol?
The canonical SMILES for 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol is CCOc1cc(O)c(-c2nc(N)ncc2-c2ccc3c(c2)OCCO3)cc1CC.
What is the InChIKey of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol?
The InChIKey is WNMCFUQFJGYXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-13-9-15(17(26)11-19(13)27-4-2)21-16(12-24-22(23)25-21)14-5-6-18-20(10-14)29-8-7-28-18/h5-6,9-12,26H,3-4,7-8H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol?
2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol has a molecular weight of 393.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-ethoxy-4-ethylphenol is sourced from PubChem (CID 135656434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).