methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate

C19H21N3O6 — CID 10643920

IUPACmethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate
SMILESC=CCO/N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC
InChIInChI=1S/C19H21N3O6/c1-6-10-27-22-12(2)13-8-7-9-14(17(13)18(23)26-5)28-19-20-15(24-3)11-16(21-19)25-4/h6-9,11H,1,10H2,2-5H3/b22-12-
InChIKeyWHABYJKOOOWGJW-UUYOSTAYSA-N
MW387.39 g/mol
LogP3.00
Rot. Bonds9

About methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate

methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate (PubChem CID 10643920) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate
PubChem CID10643920
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate
SMILESC=CCO/N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC
InChIInChI=1S/C19H21N3O6/c1-6-10-27-22-12(2)13-8-7-9-14(17(13)18(23)26-5)28-19-20-15(24-3)11-16(21-19)25-4/h6-9,11H,1,10H2,2-5H3/b22-12-
InChIKeyWHABYJKOOOWGJW-UUYOSTAYSA-N
XLogP3.00
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate?
The IUPAC name of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate (CID 10643920) is methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate.
What is the SMILES notation for methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate?
The canonical SMILES for methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate is C=CCO/N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC.
What is the InChIKey of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate?
The InChIKey is WHABYJKOOOWGJW-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-6-10-27-22-12(2)13-8-7-9-14(17(13)18(23)26-5)28-19-20-15(24-3)11-16(21-19)25-4/h6-9,11H,1,10H2,2-5H3/b22-12-.
What are the key properties of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate?
methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate has a molecular weight of 387.39 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate is sourced from PubChem (CID 10643920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).