4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

C24H23BrFN2O+ — CID 5239873

IUPAC4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccccc3F)N2)cc1
InChIInChI=1S/C24H22BrFN2O/c1-2-15-7-9-16(10-8-15)21-14-22(19-13-17(25)11-12-23(19)29)28-24(27-21)18-5-3-4-6-20(18)26/h3-14,22,24,27-29H,2H2,1H3/p+1
InChIKeyIPCCYXYLFYHCJV-UHFFFAOYSA-O
MW454.36 g/mol
LogP4.80
Rot. Bonds4

About 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol

4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (PubChem CID 5239873) has the molecular formula C24H23BrFN2O+ and a molecular weight of 454.36 g/mol. Its IUPAC name is 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
PubChem CID5239873
Molecular FormulaC24H23BrFN2O+
Molecular Weight454.36 g/mol
Exact Mass453.10
IUPAC Name4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol
SMILESCCc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccccc3F)N2)cc1
InChIInChI=1S/C24H22BrFN2O/c1-2-15-7-9-16(10-8-15)21-14-22(19-13-17(25)11-12-23(19)29)28-24(27-21)18-5-3-4-6-20(18)26/h3-14,22,24,27-29H,2H2,1H3/p+1
InChIKeyIPCCYXYLFYHCJV-UHFFFAOYSA-O
XLogP4.80
TPSA48.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The IUPAC name of 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol (CID 5239873) is 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is CCc1ccc(C2=CC(c3cc(Br)ccc3O)[NH2+]C(c3ccccc3F)N2)cc1.
What is the InChIKey of 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
The InChIKey is IPCCYXYLFYHCJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22BrFN2O/c1-2-15-7-9-16(10-8-15)21-14-22(19-13-17(25)11-12-23(19)29)28-24(27-21)18-5-3-4-6-20(18)26/h3-14,22,24,27-29H,2H2,1H3/p+1.
What are the key properties of 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol?
4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol has a molecular weight of 454.36 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[6-(4-ethylphenyl)-2-(2-fluorophenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]phenol is sourced from PubChem (CID 5239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).