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

C21H18N6O4 — CID 22547762

IUPACdimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(-n3cnc4ccccc43)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N6O4/c1-30-20(28)12-7-13(21(29)31-2)9-14(8-12)26-18-17(22)19(24-10-23-18)27-11-25-15-5-3-4-6-16(15)27/h3-11H,22H2,1-2H3,(H,23,24,26)
InChIKeyNESKJJDAUODMPK-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.71
Rot. Bonds5

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

dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547762) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547762
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Namedimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(-n3cnc4ccccc43)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N6O4/c1-30-20(28)12-7-13(21(29)31-2)9-14(8-12)26-18-17(22)19(24-10-23-18)27-11-25-15-5-3-4-6-16(15)27/h3-11H,22H2,1-2H3,(H,23,24,26)
InChIKeyNESKJJDAUODMPK-UHFFFAOYSA-N
XLogP2.71
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146316
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547648
6-(benzimidazol-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149292
dimethyl 5-[[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547584
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
6-(benzimidazol-1-yl)-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19149882
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
6-(benzimidazol-1-yl)-4-N-ethylpyrimidine-4,5-diamine
CID 19135352
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19154087
dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547710
dimethyl 5-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547596
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-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547762) is dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(-n3cnc4ccccc43)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is NESKJJDAUODMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-30-20(28)12-7-13(21(29)31-2)9-14(8-12)26-18-17(22)19(24-10-23-18)27-11-25-15-5-3-4-6-16(15)27/h3-11H,22H2,1-2H3,(H,23,24,26).
What are the key properties of dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 418.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).