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

C15H17N4O3+ — CID 56661638

IUPAC(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N4O3/c1-11(2)18-14-16-8-3-9-17(14)10-15(18,20)12-4-6-13(7-5-12)19(21)22/h3-9,11,20H,10H2,1-2H3/q+1/t15-/m1/s1
InChIKeyPIZZOWPTFVJZAD-OAHLLOKOSA-N
MW301.33 g/mol
LogP1.35
Rot. Bonds3

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

(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 56661638) has the molecular formula C15H17N4O3+ and a molecular weight of 301.33 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID56661638
Molecular FormulaC15H17N4O3+
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N4O3/c1-11(2)18-14-16-8-3-9-17(14)10-15(18,20)12-4-6-13(7-5-12)19(21)22/h3-9,11,20H,10H2,1-2H3/q+1/t15-/m1/s1
InChIKeyPIZZOWPTFVJZAD-OAHLLOKOSA-N
XLogP1.35
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.35
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-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
2-phenyl-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300735
1-benzyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 67300619
1-cyclooctyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol;methane;bromide
CID 173061513
1-hexyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300251
(2S)-2-[4-(4-nitrophenyl)phenyl]-1-octyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56678700
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol bromide
CID 67300518
(2S)-2-(4-chlorophenyl)-1-cyclododecyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56668487
3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 5042022
5-methyl-2-(4-nitrophenyl)-3-phenyl-4H-pyrazol-3-ol
CID 86185538
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 56661638) is (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is CC(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is PIZZOWPTFVJZAD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17N4O3/c1-11(2)18-14-16-8-3-9-17(14)10-15(18,20)12-4-6-13(7-5-12)19(21)22/h3-9,11,20H,10H2,1-2H3/q+1/t15-/m1/s1.
What are the key properties of (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 301.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 56661638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).