4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine

C17H13ClFN5O — CID 141416549

IUPAC4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine
SMILESNc1cccc(Oc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIInChI=1S/C17H13ClFN5O/c18-15-10-21-17(24-22-9-11-4-6-12(19)7-5-11)23-16(15)25-14-3-1-2-13(20)8-14/h1-10H,20H2,(H,21,23,24)/b22-9+
InChIKeyISJKUPXKDMNYDO-LSFURLLWSA-N
MW357.78 g/mol
LogP4.09
Rot. Bonds5

About 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine

4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine (PubChem CID 141416549) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine
PubChem CID141416549
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC Name4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine
SMILESNc1cccc(Oc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIInChI=1S/C17H13ClFN5O/c18-15-10-21-17(24-22-9-11-4-6-12(19)7-5-11)23-16(15)25-14-3-1-2-13(20)8-14/h1-10H,20H2,(H,21,23,24)/b22-9+
InChIKeyISJKUPXKDMNYDO-LSFURLLWSA-N
XLogP4.09
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine (CID 141416549) is 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine is Nc1cccc(Oc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1.
What is the InChIKey of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine?
The InChIKey is ISJKUPXKDMNYDO-LSFURLLWSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c18-15-10-21-17(24-22-9-11-4-6-12(19)7-5-11)23-16(15)25-14-3-1-2-13(20)8-14/h1-10H,20H2,(H,21,23,24)/b22-9+.
What are the key properties of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine?
4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine has a molecular weight of 357.78 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenoxy)-5-chloro-N-[(E)-(4-fluorophenyl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 141416549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).