1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium

C21H20ClFN3O3+ — CID 123395489

IUPAC1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium
SMILESCO[N+](C)=C(C)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H20ClFN3O3/c1-13-16(22)9-7-11-17(13)28-20-19(23)21(25-12-24-20)29-18-10-6-5-8-15(18)14(2)26(3)27-4/h5-12H,1-4H3/q+1
InChIKeyLBZXYYJODSGXNY-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.17
Rot. Bonds6

About 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium

1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium (PubChem CID 123395489) has the molecular formula C21H20ClFN3O3+ and a molecular weight of 416.86 g/mol. Its IUPAC name is 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium.

Molecular Properties

Compound Name1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium
PubChem CID123395489
Molecular FormulaC21H20ClFN3O3+
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC Name1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium
SMILESCO[N+](C)=C(C)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H20ClFN3O3/c1-13-16(22)9-7-11-17(13)28-20-19(23)21(25-12-24-20)29-18-10-6-5-8-15(18)14(2)26(3)27-4/h5-12H,1-4H3/q+1
InChIKeyLBZXYYJODSGXNY-UHFFFAOYSA-N
XLogP5.17
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium?
The IUPAC name of 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium (CID 123395489) is 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium.
What is the SMILES notation for 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium?
The canonical SMILES for 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium is CO[N+](C)=C(C)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F.
What is the InChIKey of 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium?
The InChIKey is LBZXYYJODSGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN3O3/c1-13-16(22)9-7-11-17(13)28-20-19(23)21(25-12-24-20)29-18-10-6-5-8-15(18)14(2)26(3)27-4/h5-12H,1-4H3/q+1.
What are the key properties of 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium?
1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium has a molecular weight of 416.86 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]ethylidene-methoxy-methylazanium is sourced from PubChem (CID 123395489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).