4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C23H19Br2FN2O — CID 20970428

IUPAC4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(c3cc(Br)ccc3F)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C23H19Br2FN2O/c1-13-2-4-14(5-3-13)20-12-21(18-11-16(25)7-9-22(18)29)28-23(27-20)17-10-15(24)6-8-19(17)26/h2-11,21,23,28-29H,12H2,1H3
InChIKeyRXWPPAFQZSDFQF-UHFFFAOYSA-N
MW518.22 g/mol
LogP6.59
Rot. Bonds3

About 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970428) has the molecular formula C23H19Br2FN2O and a molecular weight of 518.22 g/mol. Its IUPAC name is 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970428
Molecular FormulaC23H19Br2FN2O
Molecular Weight518.22 g/mol
Exact Mass515.98
IUPAC Name4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(c3cc(Br)ccc3F)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C23H19Br2FN2O/c1-13-2-4-14(5-3-13)20-12-21(18-11-16(25)7-9-22(18)29)28-23(27-20)17-10-15(24)6-8-19(17)26/h2-11,21,23,28-29H,12H2,1H3
InChIKeyRXWPPAFQZSDFQF-UHFFFAOYSA-N
XLogP6.59
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.22
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970428) is 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=NC(c3cc(Br)ccc3F)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is RXWPPAFQZSDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2FN2O/c1-13-2-4-14(5-3-13)20-12-21(18-11-16(25)7-9-22(18)29)28-23(27-20)17-10-15(24)6-8-19(17)26/h2-11,21,23,28-29H,12H2,1H3.
What are the key properties of 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 518.22 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).