6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine

C12H10ClFN4O2 — CID 59003817

IUPAC6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN4O2/c1-19-18-5-8-11(15)16-6-17-12(8)20-7-2-3-10(14)9(13)4-7/h2-6H,1H3,(H2,15,16,17)/b18-5+
InChIKeyCFYSBRGGEVQSJB-BLLMUTORSA-N
MW296.69 g/mol
LogP2.62
Rot. Bonds4

About 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine

6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine (PubChem CID 59003817) has the molecular formula C12H10ClFN4O2 and a molecular weight of 296.69 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
PubChem CID59003817
Molecular FormulaC12H10ClFN4O2
Molecular Weight296.69 g/mol
Exact Mass296.05
IUPAC Name6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H10ClFN4O2/c1-19-18-5-8-11(15)16-6-17-12(8)20-7-2-3-10(14)9(13)4-7/h2-6H,1H3,(H2,15,16,17)/b18-5+
InChIKeyCFYSBRGGEVQSJB-BLLMUTORSA-N
XLogP2.62
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine (CID 59003817) is 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine is CO/N=C/c1c(N)ncnc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is CFYSBRGGEVQSJB-BLLMUTORSA-N. The full InChI is InChI=1S/C12H10ClFN4O2/c1-19-18-5-8-11(15)16-6-17-12(8)20-7-2-3-10(14)9(13)4-7/h2-6H,1H3,(H2,15,16,17)/b18-5+.
What are the key properties of 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine?
6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 296.69 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 59003817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).