4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine

C24H18ClFN4 — CID 7451972

IUPAC4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
SMILESC/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H18ClFN4/c1-16(17-9-13-21(26)14-10-17)29-30-24-27-22(18-5-3-2-4-6-18)15-23(28-24)19-7-11-20(25)12-8-19/h2-15H,1H3,(H,27,28,30)/b29-16+
InChIKeyDMVDDXFIFIBCFN-MUFRIFMGSA-N
MW416.89 g/mol
LogP6.44
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine

4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine (PubChem CID 7451972) has the molecular formula C24H18ClFN4 and a molecular weight of 416.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
PubChem CID7451972
Molecular FormulaC24H18ClFN4
Molecular Weight416.89 g/mol
Exact Mass416.12
IUPAC Name4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
SMILESC/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H18ClFN4/c1-16(17-9-13-21(26)14-10-17)29-30-24-27-22(18-5-3-2-4-6-18)15-23(28-24)19-7-11-20(25)12-8-19/h2-15H,1H3,(H,27,28,30)/b29-16+
InChIKeyDMVDDXFIFIBCFN-MUFRIFMGSA-N
XLogP6.44
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.89
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine (CID 7451972) is 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine is C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
The InChIKey is DMVDDXFIFIBCFN-MUFRIFMGSA-N. The full InChI is InChI=1S/C24H18ClFN4/c1-16(17-9-13-21(26)14-10-17)29-30-24-27-22(18-5-3-2-4-6-18)15-23(28-24)19-7-11-20(25)12-8-19/h2-15H,1H3,(H,27,28,30)/b29-16+.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine?
4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine has a molecular weight of 416.89 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 7451972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).