methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate

C17H20N4O5 — CID 86747762

IUPACmethyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
SMILESCON=C(C)c1cccc(Nc2nc(OC)cc(OC)n2)c1C(=O)OC
InChIInChI=1S/C17H20N4O5/c1-10(21-26-5)11-7-6-8-12(15(11)16(22)25-4)18-17-19-13(23-2)9-14(20-17)24-3/h6-9H,1-5H3,(H,18,19,20)
InChIKeyFBYIFHGLTOVTTK-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate (PubChem CID 86747762) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
PubChem CID86747762
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
SMILESCON=C(C)c1cccc(Nc2nc(OC)cc(OC)n2)c1C(=O)OC
InChIInChI=1S/C17H20N4O5/c1-10(21-26-5)11-7-6-8-12(15(11)16(22)25-4)18-17-19-13(23-2)9-14(20-17)24-3/h6-9H,1-5H3,(H,18,19,20)
InChIKeyFBYIFHGLTOVTTK-UHFFFAOYSA-N
XLogP2.39
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
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'}

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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-dimethoxy-2-pyridinyl)oxy]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 139704027
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)-C-methyl-N-prop-2-enoxycarbonimidoyl]benzoate
CID 10643920
benzyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-methoxy-C-methylcarbonimidoyl)benzoate
CID 139714669
benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate
CID 19876588
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxybenzoate
CID 108778455
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
N-(4,6-dimethoxypyrimidin-2-yl)-2,6-dihydroxybenzamide
CID 107689719
methyl 2-(4,6-dimethoxypyrimidin-2-yl)-6-fluorobenzoate
CID 67854225
1-[3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methoxycarbonylphenyl]ethylidene-ethyl-hydroxyazanium
CID 54060138
1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate
CID 87832395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
The IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate (CID 86747762) is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
The canonical SMILES for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate is CON=C(C)c1cccc(Nc2nc(OC)cc(OC)n2)c1C(=O)OC.
What is the InChIKey of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
The InChIKey is FBYIFHGLTOVTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-10(21-26-5)11-7-6-8-12(15(11)16(22)25-4)18-17-19-13(23-2)9-14(20-17)24-3/h6-9H,1-5H3,(H,18,19,20).
What are the key properties of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate?
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate has a molecular weight of 360.37 g/mol, XLogP of 2.39, 7 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)amino]-6-(N-methoxy-C-methylcarbonimidoyl)benzoate is sourced from PubChem (CID 86747762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).