5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol

C19H20N4O2 — CID 135828752

IUPAC5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/[C@@H](C)c2ccc(-n3ccnc3)cc2)c1O
InChIInChI=1S/C19H20N4O2/c1-13(15-3-5-17(6-4-15)23-8-7-20-12-23)22-10-18-16(11-24)9-21-14(2)19(18)25/h3-10,12-13,24-25H,11H2,1-2H3/b22-10+/t13-/m0/s1
InChIKeyRPHIEOZUBOWDOO-LKYUAURQSA-N
MW336.40 g/mol
LogP2.95
Rot. Bonds5

About 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol

5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol (PubChem CID 135828752) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
PubChem CID135828752
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/[C@@H](C)c2ccc(-n3ccnc3)cc2)c1O
InChIInChI=1S/C19H20N4O2/c1-13(15-3-5-17(6-4-15)23-8-7-20-12-23)22-10-18-16(11-24)9-21-14(2)19(18)25/h3-10,12-13,24-25H,11H2,1-2H3/b22-10+/t13-/m0/s1
InChIKeyRPHIEOZUBOWDOO-LKYUAURQSA-N
XLogP2.95
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol (CID 135828752) is 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/[C@@H](C)c2ccc(-n3ccnc3)cc2)c1O.
What is the InChIKey of 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
The InChIKey is RPHIEOZUBOWDOO-LKYUAURQSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-13(15-3-5-17(6-4-15)23-8-7-20-12-23)22-10-18-16(11-24)9-21-14(2)19(18)25/h3-10,12-13,24-25H,11H2,1-2H3/b22-10+/t13-/m0/s1.
What are the key properties of 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol?
5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol has a molecular weight of 336.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]iminomethyl]-2-methylpyridin-3-ol is sourced from PubChem (CID 135828752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).