methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate

C12H14N6O2 — CID 19146230

IUPACmethyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NN)c1N
InChIInChI=1S/C12H14N6O2/c1-20-12(19)7-4-2-3-5-8(7)17-10-9(13)11(18-14)16-6-15-10/h2-6H,13-14H2,1H3,(H2,15,16,17,18)
InChIKeyVJQMFHSVSYEIKN-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate

methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate (PubChem CID 19146230) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
PubChem CID19146230
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Namemethyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NN)c1N
InChIInChI=1S/C12H14N6O2/c1-20-12(19)7-4-2-3-5-8(7)17-10-9(13)11(18-14)16-6-15-10/h2-6H,13-14H2,1H3,(H2,15,16,17,18)
InChIKeyVJQMFHSVSYEIKN-UHFFFAOYSA-N
XLogP0.87
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
methyl 2-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22542339
methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19146255
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
methyl 2-[(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22543668
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
methyl 2-[[5-amino-6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146316
ethyl 2-[[5-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzoate
CID 19135337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate (CID 19146230) is methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(NN)c1N.
What is the InChIKey of methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate?
The InChIKey is VJQMFHSVSYEIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-20-12(19)7-4-2-3-5-8(7)17-10-9(13)11(18-14)16-6-15-10/h2-6H,13-14H2,1H3,(H2,15,16,17,18).
What are the key properties of methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate?
methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate has a molecular weight of 274.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 19146230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).