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

C16H19N4O3+ — CID 56668509

IUPAC(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCC(C)(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N4O3/c1-15(2,3)19-14-17-9-4-10-18(14)11-16(19,21)12-5-7-13(8-6-12)20(22)23/h4-10,21H,11H2,1-3H3/q+1/t16-/m1/s1
InChIKeyRVIJXNKAJYKMCS-MRXNPFEDSA-N
MW315.35 g/mol
LogP1.74
Rot. Bonds2

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

(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 56668509) has the molecular formula C16H19N4O3+ and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID56668509
Molecular FormulaC16H19N4O3+
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESCC(C)(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N4O3/c1-15(2,3)19-14-17-9-4-10-18(14)11-16(19,21)12-5-7-13(8-6-12)20(22)23/h4-10,21H,11H2,1-3H3/q+1/t16-/m1/s1
InChIKeyRVIJXNKAJYKMCS-MRXNPFEDSA-N
XLogP1.74
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 56668509) is (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is CC(C)(C)N1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is RVIJXNKAJYKMCS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N4O3/c1-15(2,3)19-14-17-9-4-10-18(14)11-16(19,21)12-5-7-13(8-6-12)20(22)23/h4-10,21H,11H2,1-3H3/q+1/t16-/m1/s1.
What are the key properties of (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
(2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 315.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-2-(4-nitrophenyl)-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 56668509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).