N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

C22H14BrF3N4O — CID 45128965

IUPACN-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccccc2)nc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C22H14BrF3N4O/c23-16-8-6-15(7-9-16)19-11-10-17(31-19)13-27-30-21-28-18(14-4-2-1-3-5-14)12-20(29-21)22(24,25)26/h1-13H,(H,28,29,30)/b27-13+
InChIKeyLMZRQKQYQPBKEG-UVHMKAGCSA-N
MW487.28 g/mol
LogP6.63
Rot. Bonds5

About N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine

N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 45128965) has the molecular formula C22H14BrF3N4O and a molecular weight of 487.28 g/mol. Its IUPAC name is N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID45128965
Molecular FormulaC22H14BrF3N4O
Molecular Weight487.28 g/mol
Exact Mass486.03
IUPAC NameN-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(-c2ccccc2)nc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C22H14BrF3N4O/c23-16-8-6-15(7-9-16)19-11-10-17(31-19)13-27-30-21-28-18(14-4-2-1-3-5-14)12-20(29-21)22(24,25)26/h1-13H,(H,28,29,30)/b27-13+
InChIKeyLMZRQKQYQPBKEG-UVHMKAGCSA-N
XLogP6.63
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.28
LogP ≤ 56.63
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 45128965) is N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cc(-c2ccccc2)nc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1.
What is the InChIKey of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LMZRQKQYQPBKEG-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H14BrF3N4O/c23-16-8-6-15(7-9-16)19-11-10-17(31-19)13-27-30-21-28-18(14-4-2-1-3-5-14)12-20(29-21)22(24,25)26/h1-13H,(H,28,29,30)/b27-13+.
What are the key properties of N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 487.28 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-4-phenyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 45128965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).