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

C16H18N3O+ — CID 56658106

IUPAC(2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCC1
InChIInChI=1S/C16H18N3O/c20-16(13-6-2-1-3-7-13)12-18-11-5-10-17-15(18)19(16)14-8-4-9-14/h1-3,5-7,10-11,14,20H,4,8-9,12H2/q+1/t16-/m1/s1
InChIKeyBHPBPEUFSXFSOG-MRXNPFEDSA-N
MW268.34 g/mol
LogP1.59
Rot. Bonds2

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

(2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (PubChem CID 56658106) has the molecular formula C16H18N3O+ and a molecular weight of 268.34 g/mol. Its IUPAC name is (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
PubChem CID56658106
Molecular FormulaC16H18N3O+
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name(2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
SMILESO[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCC1
InChIInChI=1S/C16H18N3O/c20-16(13-6-2-1-3-7-13)12-18-11-5-10-17-15(18)19(16)14-8-4-9-14/h1-3,5-7,10-11,14,20H,4,8-9,12H2/q+1/t16-/m1/s1
InChIKeyBHPBPEUFSXFSOG-MRXNPFEDSA-N
XLogP1.59
TPSA40.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.59
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 (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The IUPAC name of (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol (CID 56658106) is (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol.
What is the SMILES notation for (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The canonical SMILES for (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCC1.
What is the InChIKey of (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
The InChIKey is BHPBPEUFSXFSOG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N3O/c20-16(13-6-2-1-3-7-13)12-18-11-5-10-17-15(18)19(16)14-8-4-9-14/h1-3,5-7,10-11,14,20H,4,8-9,12H2/q+1/t16-/m1/s1.
What are the key properties of (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol?
(2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol has a molecular weight of 268.34 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclobutyl-2-phenyl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol is sourced from PubChem (CID 56658106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).