methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate

C19H25N5O2 — CID 19140056

IUPACmethyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(N2CCCC(C)C2)c1N
InChIInChI=1S/C19H25N5O2/c1-13-7-6-10-24(11-13)18-16(20)17(21-12-22-18)23(2)15-9-5-4-8-14(15)19(25)26-3/h4-5,8-9,12-13H,6-7,10-11,20H2,1-3H3
InChIKeyCFIJYISSNAZHAU-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate

methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 19140056) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID19140056
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Namemethyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(N2CCCC(C)C2)c1N
InChIInChI=1S/C19H25N5O2/c1-13-7-6-10-24(11-13)18-16(20)17(21-12-22-18)23(2)15-9-5-4-8-14(15)19(25)26-3/h4-5,8-9,12-13H,6-7,10-11,20H2,1-3H3
InChIKeyCFIJYISSNAZHAU-UHFFFAOYSA-N
XLogP2.85
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate with MolForge

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Related Compounds

methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19139370
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19154087
dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547596
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 122282474
methyl 2-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19148093
methyl 2-[[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19147040
methyl 1-[5-amino-6-(N-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19144549
methyl 2-methyl-4-(3-methylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 114213969
ethyl 4-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19139956
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate (CID 19140056) is methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(N2CCCC(C)C2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is CFIJYISSNAZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13-7-6-10-24(11-13)18-16(20)17(21-12-22-18)23(2)15-9-5-4-8-14(15)19(25)26-3/h4-5,8-9,12-13H,6-7,10-11,20H2,1-3H3.
What are the key properties of methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 19140056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).