methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate

C16H17N3O6 — CID 85250122

IUPACmethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate
SMILESCOC(=O)c1c(Oc2nc(OC)cc(OC)n2)cccc1C(C)=NO
InChIInChI=1S/C16H17N3O6/c1-9(19-21)10-6-5-7-11(14(10)15(20)24-4)25-16-17-12(22-2)8-13(18-16)23-3/h5-8,21H,1-4H3
InChIKeyUPGZGCNYHRVTJQ-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.27
Rot. Bonds6

About methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate

methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate (PubChem CID 85250122) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate
PubChem CID85250122
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Namemethyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate
SMILESCOC(=O)c1c(Oc2nc(OC)cc(OC)n2)cccc1C(C)=NO
InChIInChI=1S/C16H17N3O6/c1-9(19-21)10-6-5-7-11(14(10)15(20)24-4)25-16-17-12(22-2)8-13(18-16)23-3/h5-8,21H,1-4H3
InChIKeyUPGZGCNYHRVTJQ-UHFFFAOYSA-N
XLogP2.27
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzoate
CID 6451138
methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate
CID 10643920
1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium
CID 54060138
benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 139714669
methyl 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 139704027
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 86747762
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzoic acid
CID 14880647
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
methyl 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 1214892

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate?
The IUPAC name of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate (CID 85250122) is methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate.
What is the SMILES notation for methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate?
The canonical SMILES for methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate is COC(=O)c1c(Oc2nc(OC)cc(OC)n2)cccc1C(C)=NO.
What is the InChIKey of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate?
The InChIKey is UPGZGCNYHRVTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-9(19-21)10-6-5-7-11(14(10)15(20)24-4)25-16-17-12(22-2)8-13(18-16)23-3/h5-8,21H,1-4H3.
What are the key properties of methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate?
methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate has a molecular weight of 347.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 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-(N-hydroxy-C-methylcarbonimidoyl)benzoate is sourced from PubChem (CID 85250122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).