2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol

C22H23N3O4 — CID 665769

IUPAC2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OC)c(O)c1
InChIInChI=1S/C22H23N3O4/c1-13(2)12-28-15-9-10-16(17(26)11-15)20-21(14(3)24-22(23)25-20)29-19-8-6-5-7-18(19)27-4/h5-11,26H,1,12H2,2-4H3,(H2,23,24,25)
InChIKeyXMZIKJSSUQHDSS-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.50
Rot. Bonds7

About 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol

2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 665769) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
PubChem CID665769
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OC)c(O)c1
InChIInChI=1S/C22H23N3O4/c1-13(2)12-28-15-9-10-16(17(26)11-15)20-21(14(3)24-22(23)25-20)29-19-8-6-5-7-18(19)27-4/h5-11,26H,1,12H2,2-4H3,(H2,23,24,25)
InChIKeyXMZIKJSSUQHDSS-UHFFFAOYSA-N
XLogP4.50
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol (CID 665769) is 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OC)c(O)c1.
What is the InChIKey of 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
The InChIKey is XMZIKJSSUQHDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13(2)12-28-15-9-10-16(17(26)11-15)20-21(14(3)24-22(23)25-20)29-19-8-6-5-7-18(19)27-4/h5-11,26H,1,12H2,2-4H3,(H2,23,24,25).
What are the key properties of 2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 393.44 g/mol, XLogP of 4.50, 7 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-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 665769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).