1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium

C18H22N3O6+ — CID 54060138

IUPAC1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium
SMILESCC[N+](O)=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC
InChIInChI=1S/C18H22N3O6/c1-6-21(23)11(2)12-8-7-9-13(16(12)17(22)26-5)27-18-19-14(24-3)10-15(20-18)25-4/h7-10,23H,6H2,1-5H3/q+1
InChIKeyBWRSHIUMZNGQFT-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.30
Rot. Bonds7

About 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium

1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium (PubChem CID 54060138) has the molecular formula C18H22N3O6+ and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium.

Molecular Properties

Compound Name1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium
PubChem CID54060138
Molecular FormulaC18H22N3O6+
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium
SMILESCC[N+](O)=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC
InChIInChI=1S/C18H22N3O6/c1-6-21(23)11(2)12-8-7-9-13(16(12)17(22)26-5)27-18-19-14(24-3)10-15(20-18)25-4/h7-10,23H,6H2,1-5H3/q+1
InChIKeyBWRSHIUMZNGQFT-UHFFFAOYSA-N
XLogP2.30
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium 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-(N-hydroxy-C-methylcarbonimidoyl)benzoate
CID 85250122
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
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
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
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 20788759
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
methyl 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 1214892
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 20788818

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium?
The IUPAC name of 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium (CID 54060138) is 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium.
What is the SMILES notation for 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium?
The canonical SMILES for 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium is CC[N+](O)=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC.
What is the InChIKey of 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium?
The InChIKey is BWRSHIUMZNGQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O6/c1-6-21(23)11(2)12-8-7-9-13(16(12)17(22)26-5)27-18-19-14(24-3)10-15(20-18)25-4/h7-10,23H,6H2,1-5H3/q+1.
What are the key properties of 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium?
1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium has a molecular weight of 376.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium is sourced from PubChem (CID 54060138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).