3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C23H16Cl2N5O3+ — CID 171475792

IUPAC3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1nc(-c2cc(Cl)cc(-c3c(O)[n+](Cc4ccc(Cl)nc4)c4ccccn4c3=O)c2)no1
InChIInChI=1S/C23H15Cl2N5O3/c1-13-27-21(28-33-13)16-8-15(9-17(24)10-16)20-22(31)29-7-3-2-4-19(29)30(23(20)32)12-14-5-6-18(25)26-11-14/h2-11H,12H2,1H3/p+1
InChIKeyWFOYQYWOHQBHCO-UHFFFAOYSA-O
MW481.32 g/mol
LogP4.07
Rot. Bonds4

About 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 171475792) has the molecular formula C23H16Cl2N5O3+ and a molecular weight of 481.32 g/mol. Its IUPAC name is 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID171475792
Molecular FormulaC23H16Cl2N5O3+
Molecular Weight481.32 g/mol
Exact Mass480.06
IUPAC Name3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1nc(-c2cc(Cl)cc(-c3c(O)[n+](Cc4ccc(Cl)nc4)c4ccccn4c3=O)c2)no1
InChIInChI=1S/C23H15Cl2N5O3/c1-13-27-21(28-33-13)16-8-15(9-17(24)10-16)20-22(31)29-7-3-2-4-19(29)30(23(20)32)12-14-5-6-18(25)26-11-14/h2-11H,12H2,1H3/p+1
InChIKeyWFOYQYWOHQBHCO-UHFFFAOYSA-O
XLogP4.07
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 171475792) is 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1nc(-c2cc(Cl)cc(-c3c(O)[n+](Cc4ccc(Cl)nc4)c4ccccn4c3=O)c2)no1.
What is the InChIKey of 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is WFOYQYWOHQBHCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15Cl2N5O3/c1-13-27-21(28-33-13)16-8-15(9-17(24)10-16)20-22(31)29-7-3-2-4-19(29)30(23(20)32)12-14-5-6-18(25)26-11-14/h2-11H,12H2,1H3/p+1.
What are the key properties of 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 481.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 171475792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).