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

C20H25N5O4 — CID 22547596

IUPACdimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N3CCCC(C)C3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H25N5O4/c1-12-5-4-6-25(10-12)18-16(21)17(22-11-23-18)24-15-8-13(19(26)28-2)7-14(9-15)20(27)29-3/h7-9,11-12H,4-6,10,21H2,1-3H3,(H,22,23,24)
InChIKeyNDRUCFRCXUFZBA-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.61
Rot. Bonds5

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

dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547596) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547596
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Namedimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N3CCCC(C)C3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H25N5O4/c1-12-5-4-6-25(10-12)18-16(21)17(22-11-23-18)24-15-8-13(19(26)28-2)7-14(9-15)20(27)29-3/h7-9,11-12H,4-6,10,21H2,1-3H3,(H,22,23,24)
InChIKeyNDRUCFRCXUFZBA-UHFFFAOYSA-N
XLogP2.61
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547584
ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139956
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547648
dimethyl 5-[(5-amino-6-cyclohexyloxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 22547754
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313
methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19140056
dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547635
dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547762
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
4-(3,5-dimethylphenoxy)-6-(3-methylpiperidin-1-yl)pyrimidin-5-amine
CID 22540701
6-(3-methylpiperidin-1-yl)-4-N-(2-phenylethyl)pyrimidine-4,5-diamine
CID 19137988

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547596) is dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(N3CCCC(C)C3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NDRUCFRCXUFZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12-5-4-6-25(10-12)18-16(21)17(22-11-23-18)24-15-8-13(19(26)28-2)7-14(9-15)20(27)29-3/h7-9,11-12H,4-6,10,21H2,1-3H3,(H,22,23,24).
What are the key properties of dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).