1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

C19H17N4O3+ — CID 67300619

IUPAC1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO=[N+]([O-])c1ccc(C2(O)C[n+]3cccnc3N2Cc2ccccc2)cc1
InChIInChI=1S/C19H17N4O3/c24-19(16-7-9-17(10-8-16)23(25)26)14-21-12-4-11-20-18(21)22(19)13-15-5-2-1-3-6-15/h1-12,24H,13-14H2/q+1
InChIKeyZBJITOSRGQYUAH-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.14
Rot. Bonds4

About 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol

1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 67300619) has the molecular formula C19H17N4O3+ and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID67300619
Molecular FormulaC19H17N4O3+
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO=[N+]([O-])c1ccc(C2(O)C[n+]3cccnc3N2Cc2ccccc2)cc1
InChIInChI=1S/C19H17N4O3/c24-19(16-7-9-17(10-8-16)23(25)26)14-21-12-4-11-20-18(21)22(19)13-15-5-2-1-3-6-15/h1-12,24H,13-14H2/q+1
InChIKeyZBJITOSRGQYUAH-UHFFFAOYSA-N
XLogP2.14
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 56682030
1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300251
(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56661638
(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56678700
(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56668509
1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 71236905
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300518
1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide
CID 173061513
(2S)-1-benzyl-2-phenyl-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 854640
1-(2-azidoethyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 71236812
1-(3-azidopropyl)-2-(3,4-dichlorophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 71236797
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 67300619) is 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is O=[N+]([O-])c1ccc(C2(O)C[n+]3cccnc3N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is ZBJITOSRGQYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N4O3/c24-19(16-7-9-17(10-8-16)23(25)26)14-21-12-4-11-20-18(21)22(19)13-15-5-2-1-3-6-15/h1-12,24H,13-14H2/q+1.
What are the key properties of 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 349.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 67300619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).