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

C20H18N6O2 — CID 19154087

IUPACmethyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(-n2cnc3ccccc32)c1N
InChIInChI=1S/C20H18N6O2/c1-25(15-9-5-3-7-13(15)20(27)28-2)18-17(21)19(23-11-22-18)26-12-24-14-8-4-6-10-16(14)26/h3-12H,21H2,1-2H3
InChIKeyZUGOZWNQYUVFGW-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.95
Rot. Bonds4

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

methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate (PubChem CID 19154087) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
PubChem CID19154087
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Namemethyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(-n2cnc3ccccc32)c1N
InChIInChI=1S/C20H18N6O2/c1-25(15-9-5-3-7-13(15)20(27)28-2)18-17(21)19(23-11-22-18)26-12-24-14-8-4-6-10-16(14)26/h3-12H,21H2,1-2H3
InChIKeyZUGOZWNQYUVFGW-UHFFFAOYSA-N
XLogP2.95
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146316
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19140056
methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19139370
dimethyl 5-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547762
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 2-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[[5-amino-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]benzoate
CID 19144691
methyl 2-[[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19143246
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate (CID 19154087) is methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(-n2cnc3ccccc32)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is ZUGOZWNQYUVFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-25(15-9-5-3-7-13(15)20(27)28-2)18-17(21)19(23-11-22-18)26-12-24-14-8-4-6-10-16(14)26/h3-12H,21H2,1-2H3.
What are the key properties of methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 374.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 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]-methylamino]benzoate is sourced from PubChem (CID 19154087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).