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

C24H22BrFN2O — CID 20970219

IUPAC4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCc1ccc(C2=NC(c3ccc(F)cc3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C24H22BrFN2O/c1-2-15-3-5-16(6-4-15)21-14-22(20-13-18(25)9-12-23(20)29)28-24(27-21)17-7-10-19(26)11-8-17/h3-13,22,24,28-29H,2,14H2,1H3
InChIKeyMWZOWGXJKZQZBE-UHFFFAOYSA-N
MW453.36 g/mol
LogP6.08
Rot. Bonds4

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

4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970219) has the molecular formula C24H22BrFN2O and a molecular weight of 453.36 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970219
Molecular FormulaC24H22BrFN2O
Molecular Weight453.36 g/mol
Exact Mass452.09
IUPAC Name4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCc1ccc(C2=NC(c3ccc(F)cc3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C24H22BrFN2O/c1-2-15-3-5-16(6-4-15)21-14-22(20-13-18(25)9-12-23(20)29)28-24(27-21)17-7-10-19(26)11-8-17/h3-13,22,24,28-29H,2,14H2,1H3
InChIKeyMWZOWGXJKZQZBE-UHFFFAOYSA-N
XLogP6.08
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.08
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-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970219) is 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCc1ccc(C2=NC(c3ccc(F)cc3)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is MWZOWGXJKZQZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O/c1-2-15-3-5-16(6-4-15)21-14-22(20-13-18(25)9-12-23(20)29)28-24(27-21)17-7-10-19(26)11-8-17/h3-13,22,24,28-29H,2,14H2,1H3.
What are the key properties of 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 453.36 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(4-ethylphenyl)-2-(4-fluorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).