(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

C20H18N3O3+ — CID 123369150

IUPAC(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N3O3/c24-20(16-5-2-1-3-6-16)13-22-10-4-9-21-19(22)23(20)12-15-7-8-17-18(11-15)26-14-25-17/h1-11,24H,12-14H2/q+1/t20-/m1/s1
InChIKeyGUSIHZOVFNNGGW-HXUWFJFHSA-N
MW348.38 g/mol
LogP1.96
Rot. Bonds3

About (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 123369150) has the molecular formula C20H18N3O3+ and a molecular weight of 348.38 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID123369150
Molecular FormulaC20H18N3O3+
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N3O3/c24-20(16-5-2-1-3-6-16)13-22-10-4-9-21-19(22)23(20)12-15-7-8-17-18(11-15)26-14-25-17/h1-11,24H,12-14H2/q+1/t20-/m1/s1
InChIKeyGUSIHZOVFNNGGW-HXUWFJFHSA-N
XLogP1.96
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
CID 12804974
N-(1,3-benzodioxol-5-ylmethyl)-N'-phenylpyridine-2-carbohydrazide
CID 171975434
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylcyclobutyl)piperazine-1-carboxamide
CID 113216949
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
N-[4-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]phenyl]acetamide
CID 56748652
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
CID 53316759
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 123369150) is (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is O[C@@]1(c2ccccc2)C[n+]2cccnc2N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is GUSIHZOVFNNGGW-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N3O3/c24-20(16-5-2-1-3-6-16)13-22-10-4-9-21-19(22)23(20)12-15-7-8-17-18(11-15)26-14-25-17/h1-11,24H,12-14H2/q+1/t20-/m1/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
(2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 348.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 123369150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).