6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine

C22H17BrN2 — CID 134559695

IUPAC6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine
SMILESBrC1=CC(c2ccc(-c3ccccc3)cc2)N=C(c2ccccc2)N1
InChIInChI=1S/C22H17BrN2/c23-21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15,20H,(H,24,25)
InChIKeyRQJUOLKBHWIHGI-UHFFFAOYSA-N
MW389.30 g/mol
LogP5.68
Rot. Bonds3

About 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine

6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine (PubChem CID 134559695) has the molecular formula C22H17BrN2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine
PubChem CID134559695
Molecular FormulaC22H17BrN2
Molecular Weight389.30 g/mol
Exact Mass388.06
IUPAC Name6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine
SMILESBrC1=CC(c2ccc(-c3ccccc3)cc2)N=C(c2ccccc2)N1
InChIInChI=1S/C22H17BrN2/c23-21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15,20H,(H,24,25)
InChIKeyRQJUOLKBHWIHGI-UHFFFAOYSA-N
XLogP5.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine?
The IUPAC name of 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine (CID 134559695) is 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine?
The canonical SMILES for 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine is BrC1=CC(c2ccc(-c3ccccc3)cc2)N=C(c2ccccc2)N1.
What is the InChIKey of 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine?
The InChIKey is RQJUOLKBHWIHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2/c23-21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15,20H,(H,24,25).
What are the key properties of 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine?
6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine has a molecular weight of 389.30 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 134559695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).