3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

C18H13ClN6O2 — CID 162514962

IUPAC3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESO=C(Nc1ccc(Cl)cn1)c1c([O-])[n+](Cc2cncnc2)c2ccccn12
InChIInChI=1S/C18H13ClN6O2/c19-13-4-5-14(22-9-13)23-17(26)16-18(27)25(10-12-7-20-11-21-8-12)15-3-1-2-6-24(15)16/h1-9,11H,10H2,(H-,22,23,26,27)
InChIKeyLLLUWBMHDPSAIC-UHFFFAOYSA-N
MW380.80 g/mol
LogP1.44
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate

3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 162514962) has the molecular formula C18H13ClN6O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID162514962
Molecular FormulaC18H13ClN6O2
Molecular Weight380.80 g/mol
Exact Mass380.08
IUPAC Name3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESO=C(Nc1ccc(Cl)cn1)c1c([O-])[n+](Cc2cncnc2)c2ccccn12
InChIInChI=1S/C18H13ClN6O2/c19-13-4-5-14(22-9-13)23-17(26)16-18(27)25(10-12-7-20-11-21-8-12)15-3-1-2-6-24(15)16/h1-9,11H,10H2,(H-,22,23,26,27)
InChIKeyLLLUWBMHDPSAIC-UHFFFAOYSA-N
XLogP1.44
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate (CID 162514962) is 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is O=C(Nc1ccc(Cl)cn1)c1c([O-])[n+](Cc2cncnc2)c2ccccn12.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is LLLUWBMHDPSAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2/c19-13-4-5-14(22-9-13)23-17(26)16-18(27)25(10-12-7-20-11-21-8-12)15-3-1-2-6-24(15)16/h1-9,11H,10H2,(H-,22,23,26,27).
What are the key properties of 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate?
3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 380.80 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 162514962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).