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

C22H18BrFN2O — CID 15998251

IUPAC2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(Br)cc2)=NC(c2ccc(F)cc2)N1
InChIInChI=1S/C22H18BrFN2O/c23-16-9-5-14(6-10-16)19-13-20(18-3-1-2-4-21(18)27)26-22(25-19)15-7-11-17(24)12-8-15/h1-12,20,22,26-27H,13H2
InChIKeyLUORFBZPFSYLMJ-UHFFFAOYSA-N
MW425.30 g/mol
LogP5.52
Rot. Bonds3

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

2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 15998251) has the molecular formula C22H18BrFN2O and a molecular weight of 425.30 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID15998251
Molecular FormulaC22H18BrFN2O
Molecular Weight425.30 g/mol
Exact Mass424.06
IUPAC Name2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1C1CC(c2ccc(Br)cc2)=NC(c2ccc(F)cc2)N1
InChIInChI=1S/C22H18BrFN2O/c23-16-9-5-14(6-10-16)19-13-20(18-3-1-2-4-21(18)27)26-22(25-19)15-7-11-17(24)12-8-15/h1-12,20,22,26-27H,13H2
InChIKeyLUORFBZPFSYLMJ-UHFFFAOYSA-N
XLogP5.52
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.30
LogP ≤ 55.52
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-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 15998251) is 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccccc1C1CC(c2ccc(Br)cc2)=NC(c2ccc(F)cc2)N1.
What is the InChIKey of 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is LUORFBZPFSYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O/c23-16-9-5-14(6-10-16)19-13-20(18-3-1-2-4-21(18)27)26-22(25-19)15-7-11-17(24)12-8-15/h1-12,20,22,26-27H,13H2.
What are the key properties of 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 425.30 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 15998251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).