methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

C20H20N6O4 — CID 19146255

IUPACmethyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)COc2ccccc2)c1N
InChIInChI=1S/C20H20N6O4/c1-29-20(28)14-9-5-6-10-15(14)24-18-17(21)19(23-12-22-18)26-25-16(27)11-30-13-7-3-2-4-8-13/h2-10,12H,11,21H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyPOHWQSYCTZSLPY-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.11
Rot. Bonds8

About methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 19146255) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
PubChem CID19146255
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Namemethyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)COc2ccccc2)c1N
InChIInChI=1S/C20H20N6O4/c1-29-20(28)14-9-5-6-10-15(14)24-18-17(21)19(23-12-22-18)26-25-16(27)11-30-13-7-3-2-4-8-13/h2-10,12H,11,21H2,1H3,(H,25,27)(H2,22,23,24,26)
InChIKeyPOHWQSYCTZSLPY-UHFFFAOYSA-N
XLogP2.11
TPSA140.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N'-[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22541951
methyl 2-[(5-amino-6-hydrazinylpyrimidin-4-yl)amino]benzoate
CID 19146230
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
N'-[5-amino-6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 19142907
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22541037
methyl 2-[[5-amino-6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 19135033
N'-[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]-2-fluorobenzohydrazide
CID 19151220
N'-[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 19152310
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
N'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22539636
N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22540107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (CID 19146255) is methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(NNC(=O)COc2ccccc2)c1N.
What is the InChIKey of methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is POHWQSYCTZSLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-29-20(28)14-9-5-6-10-15(14)24-18-17(21)19(23-12-22-18)26-25-16(27)11-30-13-7-3-2-4-8-13/h2-10,12H,11,21H2,1H3,(H,25,27)(H2,22,23,24,26).
What are the key properties of methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 408.42 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-amino-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19146255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).