(2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

C16H19Br2N3O — CID 56658012

IUPAC(2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C16H19BrN3O.BrH/c1-12(2)10-20-15-18-8-3-9-19(15)11-16(20,21)13-4-6-14(17)7-5-13;/h3-9,12,21H,10-11H2,1-2H3;1H/q+1;/p-1/t16-;/m1./s1
InChIKeyKBVBOKSWDJNIDE-PKLMIRHRSA-M
MW429.16 g/mol
LogP-0.54
Rot. Bonds3

About (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

(2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 56658012) has the molecular formula C16H19Br2N3O and a molecular weight of 429.16 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID56658012
Molecular FormulaC16H19Br2N3O
Molecular Weight429.16 g/mol
Exact Mass426.99
IUPAC Name(2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C16H19BrN3O.BrH/c1-12(2)10-20-15-18-8-3-9-19(15)11-16(20,21)13-4-6-14(17)7-5-13;/h3-9,12,21H,10-11H2,1-2H3;1H/q+1;/p-1/t16-;/m1./s1
InChIKeyKBVBOKSWDJNIDE-PKLMIRHRSA-M
XLogP-0.54
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 56658012) is (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1.[Br-].
What is the InChIKey of (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is KBVBOKSWDJNIDE-PKLMIRHRSA-M. The full InChI is InChI=1S/C16H19BrN3O.BrH/c1-12(2)10-20-15-18-8-3-9-19(15)11-16(20,21)13-4-6-14(17)7-5-13;/h3-9,12,21H,10-11H2,1-2H3;1H/q+1;/p-1/t16-;/m1./s1.
What are the key properties of (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
(2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 429.16 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-1-(2-methylpropyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 56658012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).