methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate

C19H16N6O2 — CID 19146316

IUPACmethyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(-n2cnc3ccccc32)c1N
InChIInChI=1S/C19H16N6O2/c1-27-19(26)12-6-2-3-7-13(12)24-17-16(20)18(22-10-21-17)25-11-23-14-8-4-5-9-15(14)25/h2-11H,20H2,1H3,(H,21,22,24)
InChIKeyJOBVOXDHDHVGGX-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.93
Rot. Bonds4

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

methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 19146316) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID19146316
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Namemethyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(-n2cnc3ccccc32)c1N
InChIInChI=1S/C19H16N6O2/c1-27-19(26)12-6-2-3-7-13(12)24-17-16(20)18(22-10-21-17)25-11-23-14-8-4-5-9-15(14)25/h2-11H,20H2,1H3,(H,21,22,24)
InChIKeyJOBVOXDHDHVGGX-UHFFFAOYSA-N
XLogP2.93
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547762
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19154087
methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
6-(benzimidazol-1-yl)-4-N-quinolin-8-ylpyrimidine-4,5-diamine
CID 19144853
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
6-(benzimidazol-1-yl)-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19149882
6-(benzimidazol-1-yl)-4-N-ethylpyrimidine-4,5-diamine
CID 19135352
6-(benzimidazol-1-yl)-4-N-(4-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19149292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate (CID 19146316) is methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(-n2cnc3ccccc32)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JOBVOXDHDHVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-27-19(26)12-6-2-3-7-13(12)24-17-16(20)18(22-10-21-17)25-11-23-14-8-4-5-9-15(14)25/h2-11H,20H2,1H3,(H,21,22,24).
What are the key properties of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 360.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).