2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol

C20H17FN4O2 — CID 10270127

IUPAC2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol
SMILESCC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc[n+]([O-])c4)c3)cnc2n1
InChIInChI=1S/C20H17FN4O2/c1-20(2,26)18-7-9-25-17(11-22-19(25)23-18)13-5-6-16(21)15(10-13)14-4-3-8-24(27)12-14/h3-12,26H,1-2H3
InChIKeyHAEMQJWCNZTTFL-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.06
Rot. Bonds3

About 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol

2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol (PubChem CID 10270127) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol
PubChem CID10270127
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol
SMILESCC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc[n+]([O-])c4)c3)cnc2n1
InChIInChI=1S/C20H17FN4O2/c1-20(2,26)18-7-9-25-17(11-22-19(25)23-18)13-5-6-16(21)15(10-13)14-4-3-8-24(27)12-14/h3-12,26H,1-2H3
InChIKeyHAEMQJWCNZTTFL-UHFFFAOYSA-N
XLogP3.06
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol?
The IUPAC name of 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol (CID 10270127) is 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol is CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc[n+]([O-])c4)c3)cnc2n1.
What is the InChIKey of 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol?
The InChIKey is HAEMQJWCNZTTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-20(2,26)18-7-9-25-17(11-22-19(25)23-18)13-5-6-16(21)15(10-13)14-4-3-8-24(27)12-14/h3-12,26H,1-2H3.
What are the key properties of 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol?
2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol has a molecular weight of 364.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol is sourced from PubChem (CID 10270127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).