methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate

C19H19FN4O5 — CID 10883925

IUPACmethyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate
SMILESCO/N=C(C(/C)=N/Oc1nc(C)nc(C)c1C(=O)C(=O)OC)\c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O5/c1-10-15(17(25)19(26)27-4)18(22-12(3)21-10)29-23-11(2)16(24-28-5)13-6-8-14(20)9-7-13/h6-9H,1-5H3/b23-11+,24-16-
InChIKeyCHBNZSFKFGXGCD-KGPKKXBQSA-N
MW402.38 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate

methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate (PubChem CID 10883925) has the molecular formula C19H19FN4O5 and a molecular weight of 402.38 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate
PubChem CID10883925
Molecular FormulaC19H19FN4O5
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Namemethyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate
SMILESCO/N=C(C(/C)=N/Oc1nc(C)nc(C)c1C(=O)C(=O)OC)\c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O5/c1-10-15(17(25)19(26)27-4)18(22-12(3)21-10)29-23-11(2)16(24-28-5)13-6-8-14(20)9-7-13/h6-9H,1-5H3/b23-11+,24-16-
InChIKeyCHBNZSFKFGXGCD-KGPKKXBQSA-N
XLogP2.39
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate (CID 10883925) is methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate is CO/N=C(C(/C)=N/Oc1nc(C)nc(C)c1C(=O)C(=O)OC)\c1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate?
The InChIKey is CHBNZSFKFGXGCD-KGPKKXBQSA-N. The full InChI is InChI=1S/C19H19FN4O5/c1-10-15(17(25)19(26)27-4)18(22-12(3)21-10)29-23-11(2)16(24-28-5)13-6-8-14(20)9-7-13/h6-9H,1-5H3/b23-11+,24-16-.
What are the key properties of methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate?
methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate has a molecular weight of 402.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 10883925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).