2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

C16H20BrN3O — CID 67300528

IUPAC2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCc1ccc(C2(O)C[n+]3cccnc3N2C(C)C)cc1.[Br-]
InChIInChI=1S/C16H20N3O.BrH/c1-12(2)19-15-17-9-4-10-18(15)11-16(19,20)14-7-5-13(3)6-8-14;/h4-10,12,20H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyRDVYNXOYSGMRRY-UHFFFAOYSA-M
MW350.26 g/mol
LogP-1.24
Rot. Bonds2

About 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide

2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (PubChem CID 67300528) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
PubChem CID67300528
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
SMILESCc1ccc(C2(O)C[n+]3cccnc3N2C(C)C)cc1.[Br-]
InChIInChI=1S/C16H20N3O.BrH/c1-12(2)19-15-17-9-4-10-18(15)11-16(19,20)14-7-5-13(3)6-8-14;/h4-10,12,20H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyRDVYNXOYSGMRRY-UHFFFAOYSA-M
XLogP-1.24
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 5-1.24
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 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The IUPAC name of 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide (CID 67300528) is 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide.
What is the SMILES notation for 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The canonical SMILES for 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is Cc1ccc(C2(O)C[n+]3cccnc3N2C(C)C)cc1.[Br-].
What is the InChIKey of 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
The InChIKey is RDVYNXOYSGMRRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N3O.BrH/c1-12(2)19-15-17-9-4-10-18(15)11-16(19,20)14-7-5-13(3)6-8-14;/h4-10,12,20H,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide?
2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide has a molecular weight of 350.26 g/mol, XLogP of -1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide is sourced from PubChem (CID 67300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).