2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

C24H21BrClFN2O2 — CID 20970349

IUPAC2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(F)c(Br)c3)N2)c1O
InChIInChI=1S/C24H21BrClFN2O2/c1-2-31-22-5-3-4-17(23(22)30)21-13-20(14-6-9-16(26)10-7-14)28-24(29-21)15-8-11-19(27)18(25)12-15/h3-12,21,24,29-30H,2,13H2,1H3
InChIKeyZVNKGXAHYQYQPI-UHFFFAOYSA-N
MW503.80 g/mol
LogP6.57
Rot. Bonds5

About 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol

2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (PubChem CID 20970349) has the molecular formula C24H21BrClFN2O2 and a molecular weight of 503.80 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
PubChem CID20970349
Molecular FormulaC24H21BrClFN2O2
Molecular Weight503.80 g/mol
Exact Mass502.05
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
SMILESCCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(F)c(Br)c3)N2)c1O
InChIInChI=1S/C24H21BrClFN2O2/c1-2-31-22-5-3-4-17(23(22)30)21-13-20(14-6-9-16(26)10-7-14)28-24(29-21)15-8-11-19(27)18(25)12-15/h3-12,21,24,29-30H,2,13H2,1H3
InChIKeyZVNKGXAHYQYQPI-UHFFFAOYSA-N
XLogP6.57
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.80
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol (CID 20970349) is 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is CCOc1cccc(C2CC(c3ccc(Cl)cc3)=NC(c3ccc(F)c(Br)c3)N2)c1O.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
The InChIKey is ZVNKGXAHYQYQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClFN2O2/c1-2-31-22-5-3-4-17(23(22)30)21-13-20(14-6-9-16(26)10-7-14)28-24(29-21)15-8-11-19(27)18(25)12-15/h3-12,21,24,29-30H,2,13H2,1H3.
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol?
2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol has a molecular weight of 503.80 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-fluorophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol is sourced from PubChem (CID 20970349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).