2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine

C24H19BrN2O — CID 54857545

IUPAC2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine
SMILESBrc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCc1ccccc1
InChIInChI=1S/C24H19BrN2O/c25-19-14-18(12-13-22(19)28-15-16-6-2-1-3-7-16)24-26-20-10-4-8-17-9-5-11-21(27-24)23(17)20/h1-14,24,26-27H,15H2
InChIKeyVYLRTJIWIRDEIH-UHFFFAOYSA-N
MW431.33 g/mol
LogP6.72
Rot. Bonds4

About 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine

2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine (PubChem CID 54857545) has the molecular formula C24H19BrN2O and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine
PubChem CID54857545
Molecular FormulaC24H19BrN2O
Molecular Weight431.33 g/mol
Exact Mass430.07
IUPAC Name2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine
SMILESBrc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCc1ccccc1
InChIInChI=1S/C24H19BrN2O/c25-19-14-18(12-13-22(19)28-15-16-6-2-1-3-7-16)24-26-20-10-4-8-17-9-5-11-21(27-24)23(17)20/h1-14,24,26-27H,15H2
InChIKeyVYLRTJIWIRDEIH-UHFFFAOYSA-N
XLogP6.72
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine (CID 54857545) is 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine is Brc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine?
The InChIKey is VYLRTJIWIRDEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O/c25-19-14-18(12-13-22(19)28-15-16-6-2-1-3-7-16)24-26-20-10-4-8-17-9-5-11-21(27-24)23(17)20/h1-14,24,26-27H,15H2.
What are the key properties of 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine?
2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine has a molecular weight of 431.33 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-phenylmethoxyphenyl)-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 54857545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).