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

C24H22Br2N2O — CID 94485848

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

4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485848) has the molecular formula C24H22Br2N2O and a molecular weight of 514.26 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485848
• Molecular Formula: C24H22Br2N2O
• Molecular Weight: 514.26 g/mol
• Exact Mass: 512.01
• IUPAC Name: 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: CCc1ccc(C2=N[C@@H](c3cccc(Br)c3)N[C@H](c3cc(Br)ccc3O)C2)cc1
• InChI: InChI=1S/C24H22Br2N2O/c1-2-15-6-8-16(9-7-15)21-14-22(20-13-19(26)10-11-23(20)29)28-24(27-21)17-4-3-5-18(25)12-17/h3-13,22,24,28-29H,2,14H2,1H3/t22-,24+/m0/s1
• InChIKey: KVDFKHAYNIFAND-LADGPHEKSA-N
• XLogP: 6.70
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.26
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485848) is 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

What is the SMILES notation for 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The canonical SMILES for 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is CCc1ccc(C2=N[C@@H](c3cccc(Br)c3)N[C@H](c3cc(Br)ccc3O)C2)cc1.

What is the InChIKey of 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The InChIKey is KVDFKHAYNIFAND-LADGPHEKSA-N. The full InChI is InChI=1S/C24H22Br2N2O/c1-2-15-6-8-16(9-7-15)21-14-22(20-13-19(26)10-11-23(20)29)28-24(27-21)17-4-3-5-18(25)12-17/h3-13,22,24,28-29H,2,14H2,1H3/t22-,24+/m0/s1.

What are the key properties of 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 514.26 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(2S,6S)-2-(3-bromophenyl)-4-(4-ethylphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).