methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate

C21H29N5O3 — CID 22544745

IUPACmethyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc1
InChIInChI=1S/C21H29N5O3/c1-20(2)10-14(11-21(3,4)26-20)25-17-16(22)18(24-12-23-17)29-15-8-6-13(7-9-15)19(27)28-5/h6-9,12,14,26H,10-11,22H2,1-5H3,(H,23,24,25)
InChIKeyLXXSPEFMJSQNFL-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.36
Rot. Bonds5

About methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate

methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate (PubChem CID 22544745) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate
PubChem CID22544745
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Namemethyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc1
InChIInChI=1S/C21H29N5O3/c1-20(2)10-14(11-21(3,4)26-20)25-17-16(22)18(24-12-23-17)29-15-8-6-13(7-9-15)19(27)28-5/h6-9,12,14,26H,10-11,22H2,1-5H3,(H,23,24,25)
InChIKeyLXXSPEFMJSQNFL-UHFFFAOYSA-N
XLogP3.36
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate with MolForge

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Related Compounds

methyl 4-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]oxybenzoate
CID 22544845
dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547635
methyl 4-(5,6-diaminopyrimidin-4-yl)oxybenzoate
CID 22544690
1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 19145832
methyl 4-[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]oxybenzoate
CID 22544861
methyl 4-[5-amino-6-(2-methoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544764
1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547435
5-nitro-6-(4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 23490659
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
methyl 4-[5-amino-6-(2-ethoxyanilino)pyrimidin-4-yl]oxybenzoate
CID 22544856
methyl 4-[5-amino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]oxybenzoate
CID 22542700

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate (CID 22544745) is methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc1.
What is the InChIKey of methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate?
The InChIKey is LXXSPEFMJSQNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-20(2)10-14(11-21(3,4)26-20)25-17-16(22)18(24-12-23-17)29-15-8-6-13(7-9-15)19(27)28-5/h6-9,12,14,26H,10-11,22H2,1-5H3,(H,23,24,25).
What are the key properties of methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate?
methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate has a molecular weight of 399.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 22544745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).