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

C25H19ClN5O3+ — CID 171475817

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(-c3noc(C4CC4)n3)c2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C25H18ClN5O3/c26-19-10-7-15(13-27-19)14-31-20-6-1-2-11-30(20)24(32)21(25(31)33)17-4-3-5-18(12-17)22-28-23(34-29-22)16-8-9-16/h1-7,10-13,16H,8-9,14H2/p+1
InChIKeyPHMBXRQSKQDKMX-UHFFFAOYSA-O
MW472.91 g/mol
LogP3.98
Rot. Bonds5

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

1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 171475817) has the molecular formula C25H19ClN5O3+ and a molecular weight of 472.91 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID171475817
Molecular FormulaC25H19ClN5O3+
Molecular Weight472.91 g/mol
Exact Mass472.12
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(-c3noc(C4CC4)n3)c2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C25H18ClN5O3/c26-19-10-7-15(13-27-19)14-31-20-6-1-2-11-30(20)24(32)21(25(31)33)17-4-3-5-18(12-17)22-28-23(34-29-22)16-8-9-16/h1-7,10-13,16H,8-9,14H2/p+1
InChIKeyPHMBXRQSKQDKMX-UHFFFAOYSA-O
XLogP3.98
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 53.98
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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Related Compounds

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
3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 87572507
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopentylmethanone
CID 4538482
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylbenzamide
CID 71870115
N-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71280864
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(4-ethylphenyl)benzamide
CID 50779132
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 50918005
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 7201957
[(3R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-ethylphenyl)methanone
CID 7201958
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(5-phenyl-1H-pyrazol-4-yl)benzamide
CID 166191116
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 4538481

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 171475817) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cccc(-c3noc(C4CC4)n3)c2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is PHMBXRQSKQDKMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18ClN5O3/c26-19-10-7-15(13-27-19)14-31-20-6-1-2-11-30(20)24(32)21(25(31)33)17-4-3-5-18(12-17)22-28-23(34-29-22)16-8-9-16/h1-7,10-13,16H,8-9,14H2/p+1.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 472.91 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 171475817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).