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

C23H20BrFN2O — CID 20970153

IUPAC4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(c3ccc(F)cc3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C23H20BrFN2O/c1-14-2-4-15(5-3-14)20-13-21(19-12-17(24)8-11-22(19)28)27-23(26-20)16-6-9-18(25)10-7-16/h2-12,21,23,27-28H,13H2,1H3
InChIKeyIQSSOLMBPHDADS-UHFFFAOYSA-N
MW439.33 g/mol
LogP5.82
Rot. Bonds3

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

4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970153) has the molecular formula C23H20BrFN2O and a molecular weight of 439.33 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970153
Molecular FormulaC23H20BrFN2O
Molecular Weight439.33 g/mol
Exact Mass438.07
IUPAC Name4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCc1ccc(C2=NC(c3ccc(F)cc3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C23H20BrFN2O/c1-14-2-4-15(5-3-14)20-13-21(19-12-17(24)8-11-22(19)28)27-23(26-20)16-6-9-18(25)10-7-16/h2-12,21,23,27-28H,13H2,1H3
InChIKeyIQSSOLMBPHDADS-UHFFFAOYSA-N
XLogP5.82
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.33
LogP ≤ 55.82
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 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970153) is 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Cc1ccc(C2=NC(c3ccc(F)cc3)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is IQSSOLMBPHDADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O/c1-14-2-4-15(5-3-14)20-13-21(19-12-17(24)8-11-22(19)28)27-23(26-20)16-6-9-18(25)10-7-16/h2-12,21,23,27-28H,13H2,1H3.
What are the key properties of 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 439.33 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).