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

C21H21N3O4 — CID 665714

IUPAC2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OC)c(O)c1
InChIInChI=1S/C21H21N3O4/c1-13(2)12-27-14-8-9-15(16(25)10-14)20-19(11-23-21(22)24-20)28-18-7-5-4-6-17(18)26-3/h4-11,25H,1,12H2,2-3H3,(H2,22,23,24)
InChIKeyUEQKOLCVHNJBEI-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.19
Rot. Bonds7

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

2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 665714) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
PubChem CID665714
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OC)c(O)c1
InChIInChI=1S/C21H21N3O4/c1-13(2)12-27-14-8-9-15(16(25)10-14)20-19(11-23-21(22)24-20)28-18-7-5-4-6-17(18)26-3/h4-11,25H,1,12H2,2-3H3,(H2,22,23,24)
InChIKeyUEQKOLCVHNJBEI-UHFFFAOYSA-N
XLogP4.19
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(2-methoxyphenoxy)-6-methylpyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
CID 665769
2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol
CID 135651332
2-[2-amino-5-(2-ethoxyphenoxy)pyrimidin-4-yl]-5-ethoxyphenol
CID 2002675
2-[2-amino-5-(3-methoxyphenoxy)pyrimidin-4-yl]-5-ethoxyphenol
CID 3850926
2-[2-amino-5-phenyl-6-(trifluoromethyl)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol
CID 135582824
2-[4-(2-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
CID 3576996
2-[3-hydroxy-4-[4-(2-methoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]phenoxy]acetohydrazide
CID 1394611
2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
CID 135651528
6-(2-hydroxy-4-methoxyphenyl)-5-(2-methoxyphenoxy)-1H-pyrimidine-2-thione
CID 135657522
2-(2-amino-5-phenylpyrimidin-4-yl)-5-propan-2-yloxyphenol
CID 135856927
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
5-[(2-fluorophenyl)methoxy]-2-[4-(2-methoxyphenoxy)-1H-pyrazol-5-yl]phenol
CID 1387328

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol (CID 665714) is 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OC)c(O)c1.
What is the InChIKey of 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
The InChIKey is UEQKOLCVHNJBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)12-27-14-8-9-15(16(25)10-14)20-19(11-23-21(22)24-20)28-18-7-5-4-6-17(18)26-3/h4-11,25H,1,12H2,2-3H3,(H2,22,23,24).
What are the key properties of 2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol?
2-[2-amino-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 379.42 g/mol, XLogP of 4.19, 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)pyrimidin-4-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 665714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).