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

C22H16Br2Cl2N2O — CID 94485894

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

4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 94485894) has the molecular formula C22H16Br2Cl2N2O and a molecular weight of 555.10 g/mol. Its IUPAC name is 4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• PubChem CID: 94485894
• Molecular Formula: C22H16Br2Cl2N2O
• Molecular Weight: 555.10 g/mol
• Exact Mass: 551.90
• IUPAC Name: 4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
• SMILES: Oc1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2Cl)N1
• InChI: InChI=1S/C22H16Br2Cl2N2O/c23-13-3-1-2-12(8-13)19-11-20(17-9-14(24)4-7-21(17)29)28-22(27-19)16-6-5-15(25)10-18(16)26/h1-10,20,22,28-29H,11H2/t20-,22+/m0/s1
• InChIKey: JAKOTBZEDNFTNQ-RBBKRZOGSA-N
• XLogP: 7.45
• TPSA: 44.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	7.45
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)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?

The IUPAC name of 4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 94485894) is 4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

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

The canonical SMILES for 4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2Cl)N1.

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

The InChIKey is JAKOTBZEDNFTNQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H16Br2Cl2N2O/c23-13-3-1-2-12(8-13)19-11-20(17-9-14(24)4-7-21(17)29)28-22(27-19)16-6-5-15(25)10-18(16)26/h1-10,20,22,28-29H,11H2/t20-,22+/m0/s1.

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

4-bromo-2-[(2S,6S)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 555.10 g/mol, XLogP of 7.45, 3 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)-4-(3-bromophenyl)-2-(2,4-dichlorophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 94485894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).