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

C25H25BrN2O2 — CID 20970488

IUPAC4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1C1N=C(c2ccc(C)cc2)CC(c2cc(Br)ccc2O)N1
InChIInChI=1S/C25H25BrN2O2/c1-3-30-24-7-5-4-6-19(24)25-27-21(17-10-8-16(2)9-11-17)15-22(28-25)20-14-18(26)12-13-23(20)29/h4-14,22,25,28-29H,3,15H2,1-2H3
InChIKeyOWCWCTZTVCSETE-UHFFFAOYSA-N
MW465.39 g/mol
LogP6.08
Rot. Bonds5

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

4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970488) has the molecular formula C25H25BrN2O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970488
Molecular FormulaC25H25BrN2O2
Molecular Weight465.39 g/mol
Exact Mass464.11
IUPAC Name4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1C1N=C(c2ccc(C)cc2)CC(c2cc(Br)ccc2O)N1
InChIInChI=1S/C25H25BrN2O2/c1-3-30-24-7-5-4-6-19(24)25-27-21(17-10-8-16(2)9-11-17)15-22(28-25)20-14-18(26)12-13-23(20)29/h4-14,22,25,28-29H,3,15H2,1-2H3
InChIKeyOWCWCTZTVCSETE-UHFFFAOYSA-N
XLogP6.08
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 56.08
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 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970488) is 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccccc1C1N=C(c2ccc(C)cc2)CC(c2cc(Br)ccc2O)N1.
What is the InChIKey of 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is OWCWCTZTVCSETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O2/c1-3-30-24-7-5-4-6-19(24)25-27-21(17-10-8-16(2)9-11-17)15-22(28-25)20-14-18(26)12-13-23(20)29/h4-14,22,25,28-29H,3,15H2,1-2H3.
What are the key properties of 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 465.39 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-ethoxyphenyl)-4-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).