2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

C22H17BrCl2N2O — CID 46374881

IUPAC2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C1CC(c2ccc(Cl)cc2)=NC(c2ccc(Br)cc2)N1
InChIInChI=1S/C22H17BrCl2N2O/c23-15-5-1-14(2-6-15)22-26-19(13-3-7-16(24)8-4-13)12-20(27-22)18-11-17(25)9-10-21(18)28/h1-11,20,22,27-28H,12H2
InChIKeyLLYQNELCWNGVJI-UHFFFAOYSA-N
MW476.20 g/mol
LogP6.68
Rot. Bonds3

About 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol

2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (PubChem CID 46374881) has the molecular formula C22H17BrCl2N2O and a molecular weight of 476.20 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
PubChem CID46374881
Molecular FormulaC22H17BrCl2N2O
Molecular Weight476.20 g/mol
Exact Mass473.99
IUPAC Name2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C1CC(c2ccc(Cl)cc2)=NC(c2ccc(Br)cc2)N1
InChIInChI=1S/C22H17BrCl2N2O/c23-15-5-1-14(2-6-15)22-26-19(13-3-7-16(24)8-4-13)12-20(27-22)18-11-17(25)9-10-21(18)28/h1-11,20,22,27-28H,12H2
InChIKeyLLYQNELCWNGVJI-UHFFFAOYSA-N
XLogP6.68
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.20
LogP ≤ 56.68
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-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The IUPAC name of 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol (CID 46374881) is 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol.
What is the SMILES notation for 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The canonical SMILES for 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is Oc1ccc(Cl)cc1C1CC(c2ccc(Cl)cc2)=NC(c2ccc(Br)cc2)N1.
What is the InChIKey of 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
The InChIKey is LLYQNELCWNGVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl2N2O/c23-15-5-1-14(2-6-15)22-26-19(13-3-7-16(24)8-4-13)12-20(27-22)18-11-17(25)9-10-21(18)28/h1-11,20,22,27-28H,12H2.
What are the key properties of 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol?
2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol has a molecular weight of 476.20 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-4-(4-chlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-chlorophenol is sourced from PubChem (CID 46374881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).