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

C17H13ClFN5O — CID 141416570

IUPAC4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine
SMILESNc1cccc(Oc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIInChI=1S/C17H13ClFN5O/c18-14-10-21-17(24-22-9-11-4-1-2-7-15(11)19)23-16(14)25-13-6-3-5-12(20)8-13/h1-10H,20H2,(H,21,23,24)/b22-9+
InChIKeyZFAWGDHBOZJYNT-LSFURLLWSA-N
MW357.78 g/mol
LogP4.09
Rot. Bonds5

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

4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine (PubChem CID 141416570) 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)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine
PubChem CID141416570
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC Name4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine
SMILESNc1cccc(Oc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIInChI=1S/C17H13ClFN5O/c18-14-10-21-17(24-22-9-11-4-1-2-7-15(11)19)23-16(14)25-13-6-3-5-12(20)8-13/h1-10H,20H2,(H,21,23,24)/b22-9+
InChIKeyZFAWGDHBOZJYNT-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine (CID 141416570) is 4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine is Nc1cccc(Oc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1.
What is the InChIKey of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine?
The InChIKey is ZFAWGDHBOZJYNT-LSFURLLWSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c18-14-10-21-17(24-22-9-11-4-1-2-7-15(11)19)23-16(14)25-13-6-3-5-12(20)8-13/h1-10H,20H2,(H,21,23,24)/b22-9+.
What are the key properties of 4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine?
4-(3-aminophenoxy)-5-chloro-N-[(E)-(2-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)-(2-fluorophenyl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 141416570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).