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

C24H23BrN2O2 — CID 20970185

IUPAC2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccc(C2=NC(c3ccc(Br)cc3)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H23BrN2O2/c1-2-29-19-13-9-16(10-14-19)21-15-22(20-5-3-4-6-23(20)28)27-24(26-21)17-7-11-18(25)12-8-17/h3-14,22,24,27-28H,2,15H2,1H3
InChIKeyICFYPYNPLCSYJQ-UHFFFAOYSA-N
MW451.36 g/mol
LogP5.78
Rot. Bonds5

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

2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970185) has the molecular formula C24H23BrN2O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970185
Molecular FormulaC24H23BrN2O2
Molecular Weight451.36 g/mol
Exact Mass450.09
IUPAC Name2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccc(C2=NC(c3ccc(Br)cc3)NC(c3ccccc3O)C2)cc1
InChIInChI=1S/C24H23BrN2O2/c1-2-29-19-13-9-16(10-14-19)21-15-22(20-5-3-4-6-23(20)28)27-24(26-21)17-7-11-18(25)12-8-17/h3-14,22,24,27-28H,2,15H2,1H3
InChIKeyICFYPYNPLCSYJQ-UHFFFAOYSA-N
XLogP5.78
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970185) is 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccc(C2=NC(c3ccc(Br)cc3)NC(c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is ICFYPYNPLCSYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2/c1-2-29-19-13-9-16(10-14-19)21-15-22(20-5-3-4-6-23(20)28)27-24(26-21)17-7-11-18(25)12-8-17/h3-14,22,24,27-28H,2,15H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 451.36 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).