methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate

C20H18ClFN4O4 — CID 142095656

IUPACmethylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate
SMILESCNO/C(=N/OC)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C20H18ClFN4O4/c1-12-14(21)8-6-10-15(12)28-19-17(22)20(25-11-24-19)29-16-9-5-4-7-13(16)18(26-27-3)30-23-2/h4-11,23H,1-3H3/b26-18+
InChIKeyUZZLQTICYDJAKB-NLRVBDNBSA-N
MW432.84 g/mol
LogP4.62
Rot. Bonds7

About methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate

methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate (PubChem CID 142095656) has the molecular formula C20H18ClFN4O4 and a molecular weight of 432.84 g/mol. Its IUPAC name is methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate.

Molecular Properties

Compound Namemethylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate
PubChem CID142095656
Molecular FormulaC20H18ClFN4O4
Molecular Weight432.84 g/mol
Exact Mass432.10
IUPAC Namemethylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate
SMILESCNO/C(=N/OC)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C20H18ClFN4O4/c1-12-14(21)8-6-10-15(12)28-19-17(22)20(25-11-24-19)29-16-9-5-4-7-13(16)18(26-27-3)30-23-2/h4-11,23H,1-3H3/b26-18+
InChIKeyUZZLQTICYDJAKB-NLRVBDNBSA-N
XLogP4.62
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate?
The IUPAC name of methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate (CID 142095656) is methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate.
What is the SMILES notation for methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate?
The canonical SMILES for methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate is CNO/C(=N/OC)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F.
What is the InChIKey of methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate?
The InChIKey is UZZLQTICYDJAKB-NLRVBDNBSA-N. The full InChI is InChI=1S/C20H18ClFN4O4/c1-12-14(21)8-6-10-15(12)28-19-17(22)20(25-11-24-19)29-16-9-5-4-7-13(16)18(26-27-3)30-23-2/h4-11,23H,1-3H3/b26-18+.
What are the key properties of methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate?
methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate has a molecular weight of 432.84 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino (1E)-2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-N-methoxybenzenecarboximidate is sourced from PubChem (CID 142095656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).