methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate

C20H19N3O3 — CID 659862

IUPACmethyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-14-12-18(26-17-10-8-16(9-11-17)19(24)25-2)23-20(22-14)21-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,22,23)
InChIKeyMARSBQYYYMWUHK-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.98
Rot. Bonds6

About methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate

methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate (PubChem CID 659862) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate
PubChem CID659862
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cc(C)nc(NCc3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-14-12-18(26-17-10-8-16(9-11-17)19(24)25-2)23-20(22-14)21-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,22,23)
InChIKeyMARSBQYYYMWUHK-UHFFFAOYSA-N
XLogP3.98
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate (CID 659862) is methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2cc(C)nc(NCc3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate?
The InChIKey is MARSBQYYYMWUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-12-18(26-17-10-8-16(9-11-17)19(24)25-2)23-20(22-14)21-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate?
methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate has a molecular weight of 349.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 659862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).