2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine

C23H16BrFN4 — CID 5338828

IUPAC2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine
SMILESFc1cccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C23H16BrFN4/c24-19-11-9-18(10-12-19)23-27-21(17-6-2-1-3-7-17)14-22(28-23)29-26-15-16-5-4-8-20(25)13-16/h1-15H,(H,27,28,29)/b26-15+
InChIKeyGYCLWOGZMAPNDQ-CVKSISIWSA-N
MW447.31 g/mol
LogP6.16
Rot. Bonds5

About 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine

2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine (PubChem CID 5338828) has the molecular formula C23H16BrFN4 and a molecular weight of 447.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine
PubChem CID5338828
Molecular FormulaC23H16BrFN4
Molecular Weight447.31 g/mol
Exact Mass446.05
IUPAC Name2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine
SMILESFc1cccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C23H16BrFN4/c24-19-11-9-18(10-12-19)23-27-21(17-6-2-1-3-7-17)14-22(28-23)29-26-15-16-5-4-8-20(25)13-16/h1-15H,(H,27,28,29)/b26-15+
InChIKeyGYCLWOGZMAPNDQ-CVKSISIWSA-N
XLogP6.16
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 56.16
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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Related Compounds

N-[(E)-(3-fluorophenyl)methylideneamino]-2,6-diphenylpyrimidin-4-amine
CID 5332811
N-[(E)-(4-bromophenyl)methylideneamino]-2,6-diphenylpyrimidin-4-amine
CID 5338896
2-[(Z)-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 135907237
4-(4-bromophenyl)-N-[(3-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787633
4-[(Z)-[(2,6-diphenylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136767762
N-(3-fluorophenyl)-2,6-diphenylpyrimidin-4-amine
CID 827706
N-[(3-fluorophenyl)methylideneamino]-5-phenylpyrimidin-2-amine
CID 3107053
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 154929027
4-[(Z)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136690415
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733007
2-(4-bromophenyl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 130452666

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine?
The IUPAC name of 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine (CID 5338828) is 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine is Fc1cccc(/C=N/Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine?
The InChIKey is GYCLWOGZMAPNDQ-CVKSISIWSA-N. The full InChI is InChI=1S/C23H16BrFN4/c24-19-11-9-18(10-12-19)23-27-21(17-6-2-1-3-7-17)14-22(28-23)29-26-15-16-5-4-8-20(25)13-16/h1-15H,(H,27,28,29)/b26-15+.
What are the key properties of 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine?
2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine has a molecular weight of 447.31 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]-6-phenylpyrimidin-4-amine is sourced from PubChem (CID 5338828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).