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

C23H19BrClFN2O — CID 20970438

IUPAC2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESCc1ccc(C2=NC(c3cc(Br)ccc3F)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H19BrClFN2O/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
InChIKeyOZDBOYXPZYYNHQ-UHFFFAOYSA-N
MW473.77 g/mol
LogP6.48
Rot. Bonds3

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

2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 20970438) has the molecular formula C23H19BrClFN2O and a molecular weight of 473.77 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
PubChem CID20970438
Molecular FormulaC23H19BrClFN2O
Molecular Weight473.77 g/mol
Exact Mass472.04
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESCc1ccc(C2=NC(c3cc(Br)ccc3F)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H19BrClFN2O/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
InChIKeyOZDBOYXPZYYNHQ-UHFFFAOYSA-N
XLogP6.48
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 20970438) is 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Cc1ccc(C2=NC(c3cc(Br)ccc3F)NC(c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The InChIKey is OZDBOYXPZYYNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClFN2O/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 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 473.77 g/mol, XLogP of 6.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 20970438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).