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

C23H23N5O4 — CID 22547648

IUPACdimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N3CCc4ccccc4C3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C23H23N5O4/c1-31-22(29)16-9-17(23(30)32-2)11-18(10-16)27-20-19(24)21(26-13-25-20)28-8-7-14-5-3-4-6-15(14)12-28/h3-6,9-11,13H,7-8,12,24H2,1-2H3,(H,25,26,27)
InChIKeyGMZUEDXJUASILE-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.94
Rot. Bonds5

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

dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547648) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547648
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Namedimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N3CCc4ccccc4C3)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C23H23N5O4/c1-31-22(29)16-9-17(23(30)32-2)11-18(10-16)27-20-19(24)21(26-13-25-20)28-8-7-14-5-3-4-6-15(14)12-28/h3-6,9-11,13H,7-8,12,24H2,1-2H3,(H,25,26,27)
InChIKeyGMZUEDXJUASILE-UHFFFAOYSA-N
XLogP2.94
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547584
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429
dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547596
dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547762
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19147525
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22547247
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 19147492
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547648) is dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(N3CCc4ccccc4C3)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GMZUEDXJUASILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-31-22(29)16-9-17(23(30)32-2)11-18(10-16)27-20-19(24)21(26-13-25-20)28-8-7-14-5-3-4-6-15(14)12-28/h3-6,9-11,13H,7-8,12,24H2,1-2H3,(H,25,26,27).
What are the key properties of dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 433.47 g/mol, XLogP of 2.94, 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-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).