dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C23H32N6O4 — CID 22547635

IUPACdimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C23H32N6O4/c1-22(2)10-16(11-23(3,4)29-22)28-19-17(24)18(25-12-26-19)27-15-8-13(20(30)32-5)7-14(9-15)21(31)33-6/h7-9,12,16,29H,10-11,24H2,1-6H3,(H2,25,26,27,28)
InChIKeyDUIKSGYLYUCXSV-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.10
Rot. Bonds6

About dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547635) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547635
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Namedimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C23H32N6O4/c1-22(2)10-16(11-23(3,4)29-22)28-19-17(24)18(25-12-26-19)27-15-8-13(20(30)32-5)7-14(9-15)21(31)33-6/h7-9,12,16,29H,10-11,24H2,1-6H3,(H2,25,26,27,28)
InChIKeyDUIKSGYLYUCXSV-UHFFFAOYSA-N
XLogP3.10
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547435
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-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxybenzoate
CID 22544745
6-N-(4-bromophenyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 19145827
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 22547754
dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547584
dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547596
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547635) is dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DUIKSGYLYUCXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-22(2)10-16(11-23(3,4)29-22)28-19-17(24)18(25-12-26-19)27-15-8-13(20(30)32-5)7-14(9-15)21(31)33-6/h7-9,12,16,29H,10-11,24H2,1-6H3,(H2,25,26,27,28).
What are the key properties of dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 456.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).