methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate

C17H20N4O3 — CID 112912186

IUPACmethyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C17H20N4O3/c1-12-10-15(21-6-8-24-9-7-21)20-17(18-12)19-14-5-3-4-13(11-14)16(22)23-2/h3-5,10-11H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyMLLVZTFSTOPOPJ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate

methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 112912186) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
PubChem CID112912186
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namemethyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(C)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C17H20N4O3/c1-12-10-15(21-6-8-24-9-7-21)20-17(18-12)19-14-5-3-4-13(11-14)16(22)23-2/h3-5,10-11H,6-9H2,1-2H3,(H,18,19,20)
InChIKeyMLLVZTFSTOPOPJ-UHFFFAOYSA-N
XLogP2.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate with MolForge

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Related Compounds

methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
1-[3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 112910099
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
methyl 3-[(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112934184
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
3-acetyl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 122288188
1-[3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112914246
3,4-dimethoxy-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 44826867
methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate (CID 112912186) is methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc(C)cc(N3CCOCC3)n2)c1.
What is the InChIKey of methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
The InChIKey is MLLVZTFSTOPOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-10-15(21-6-8-24-9-7-21)20-17(18-12)19-14-5-3-4-13(11-14)16(22)23-2/h3-5,10-11H,6-9H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate?
methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 328.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 112912186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).