4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C25H25BrN2O3 — CID 94486343

IUPAC4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1[C@@H]1N=C(c2cccc(OC)c2)C[C@@H](c2cc(Br)ccc2O)N1
InChIInChI=1S/C25H25BrN2O3/c1-3-31-24-10-5-4-9-19(24)25-27-21(16-7-6-8-18(13-16)30-2)15-22(28-25)20-14-17(26)11-12-23(20)29/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1
InChIKeyRAJIZQUOXPMTEY-WIOPSUGQSA-N
MW481.39 g/mol
LogP5.78
Rot. Bonds6

About 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94486343) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID94486343
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCCOc1ccccc1[C@@H]1N=C(c2cccc(OC)c2)C[C@@H](c2cc(Br)ccc2O)N1
InChIInChI=1S/C25H25BrN2O3/c1-3-31-24-10-5-4-9-19(24)25-27-21(16-7-6-8-18(13-16)30-2)15-22(28-25)20-14-17(26)11-12-23(20)29/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1
InChIKeyRAJIZQUOXPMTEY-WIOPSUGQSA-N
XLogP5.78
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94486343) is 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCOc1ccccc1[C@@H]1N=C(c2cccc(OC)c2)C[C@@H](c2cc(Br)ccc2O)N1.
What is the InChIKey of 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is RAJIZQUOXPMTEY-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-3-31-24-10-5-4-9-19(24)25-27-21(16-7-6-8-18(13-16)30-2)15-22(28-25)20-14-17(26)11-12-23(20)29/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 481.39 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2S,6S)-2-(2-ethoxyphenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94486343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).