[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate

C21H21N3O3 — CID 9148718

IUPAC[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc(Nc3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C21H21N3O3/c1-14-5-4-6-19(11-14)26-13-20(25)27-18-9-7-17(8-10-18)24-21-22-15(2)12-16(3)23-21/h4-12H,13H2,1-3H3,(H,22,23,24)
InChIKeyDKRONRSBHVXPCE-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.13
Rot. Bonds6

About [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate

[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate (PubChem CID 9148718) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate
PubChem CID9148718
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc(Nc3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C21H21N3O3/c1-14-5-4-6-19(11-14)26-13-20(25)27-18-9-7-17(8-10-18)24-21-22-15(2)12-16(3)23-21/h4-12H,13H2,1-3H3,(H,22,23,24)
InChIKeyDKRONRSBHVXPCE-UHFFFAOYSA-N
XLogP4.13
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate (CID 9148718) is [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc(Nc3nc(C)cc(C)n3)cc2)c1.
What is the InChIKey of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate?
The InChIKey is DKRONRSBHVXPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-5-4-6-19(11-14)26-13-20(25)27-18-9-7-17(8-10-18)24-21-22-15(2)12-16(3)23-21/h4-12H,13H2,1-3H3,(H,22,23,24).
What are the key properties of [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate?
[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate has a molecular weight of 363.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 9148718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).