benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate

C23H23N3O6 — CID 139714669

IUPACbenzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
SMILESCON=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O6/c1-15(26-30-4)17-11-8-12-18(32-23-24-19(28-2)13-20(25-23)29-3)21(17)22(27)31-14-16-9-6-5-7-10-16/h5-13H,14H2,1-4H3
InChIKeyXOPYZNJVIGZODR-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.01
Rot. Bonds9

About benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate

benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate (PubChem CID 139714669) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
PubChem CID139714669
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namebenzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
SMILESCON=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O6/c1-15(26-30-4)17-11-8-12-18(32-23-24-19(28-2)13-20(25-23)29-3)21(17)22(27)31-14-16-9-6-5-7-10-16/h5-13H,14H2,1-4H3
InChIKeyXOPYZNJVIGZODR-UHFFFAOYSA-N
XLogP4.01
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(N-hydroxy-C-methylcarbonimidoyl)benzoate
CID 85250122
methyl 2-[(4,6-dimethoxy-2-pyridinyl)oxy]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 139704027
1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium
CID 54060138
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 86747762
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate
CID 19876588
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzoic acid
CID 14880647
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
benzyl 2-chloro-6-methoxypyridine-4-carboxylate
CID 172647187

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
The IUPAC name of benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate (CID 139714669) is benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate.
What is the SMILES notation for benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
The canonical SMILES for benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate is CON=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
The InChIKey is XOPYZNJVIGZODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-15(26-30-4)17-11-8-12-18(32-23-24-19(28-2)13-20(25-23)29-3)21(17)22(27)31-14-16-9-6-5-7-10-16/h5-13H,14H2,1-4H3.
What are the key properties of benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate has a molecular weight of 437.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate is sourced from PubChem (CID 139714669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).