2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium

C28H40BrN2+ — CID 139156378

About 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium

2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium (PubChem CID 139156378) has the molecular formula C28H40BrN2+ and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium.

Molecular Properties

• Compound Name: 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium
• PubChem CID: 139156378
• Molecular Formula: C28H40BrN2+
• Molecular Weight: 484.55 g/mol
• Exact Mass: 483.24
• IUPAC Name: 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium
• SMILES: CC(C)c1cccc(C(C)C)c1N1CCC[N+](c2c(C(C)C)cccc2C(C)C)=C1Br
• InChI: InChI=1S/C28H40BrN2/c1-18(2)22-12-9-13-23(19(3)4)26(22)30-16-11-17-31(28(30)29)27-24(20(5)6)14-10-15-25(27)21(7)8/h9-10,12-15,18-21H,11,16-17H2,1-8H3/q+1
• InChIKey: BWKSYWFFSIRFNZ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium?

The IUPAC name of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium (CID 139156378) is 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium.

What is the SMILES notation for 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium?

The canonical SMILES for 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium is CC(C)c1cccc(C(C)C)c1N1CCC[N+](c2c(C(C)C)cccc2C(C)C)=C1Br.

What is the InChIKey of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium?

The InChIKey is BWKSYWFFSIRFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrN2/c1-18(2)22-12-9-13-23(19(3)4)26(22)30-16-11-17-31(28(30)29)27-24(20(5)6)14-10-15-25(27)21(7)8/h9-10,12-15,18-21H,11,16-17H2,1-8H3/q+1.

What are the key properties of 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium?

2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium has a molecular weight of 484.55 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]-5,6-dihydro-4H-pyrimidin-1-ium is sourced from PubChem (CID 139156378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).