3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C21H21F2N3O3 — CID 155665700

IUPAC3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(-c2ccc(F)cc2F)c([O-])[n+](CCCN2CCOCC2)c2ccccn12
InChIInChI=1S/C21H21F2N3O3/c22-15-5-6-16(17(23)14-15)19-20(27)25-8-2-1-4-18(25)26(21(19)28)9-3-7-24-10-12-29-13-11-24/h1-2,4-6,8,14H,3,7,9-13H2
InChIKeyFRVRVQLHZCEPAY-UHFFFAOYSA-N
MW401.41 g/mol
LogP1.33
Rot. Bonds5

About 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 155665700) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID155665700
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(-c2ccc(F)cc2F)c([O-])[n+](CCCN2CCOCC2)c2ccccn12
InChIInChI=1S/C21H21F2N3O3/c22-15-5-6-16(17(23)14-15)19-20(27)25-8-2-1-4-18(25)26(21(19)28)9-3-7-24-10-12-29-13-11-24/h1-2,4-6,8,14H,3,7,9-13H2
InChIKeyFRVRVQLHZCEPAY-UHFFFAOYSA-N
XLogP1.33
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 155665700) is 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is O=c1c(-c2ccc(F)cc2F)c([O-])[n+](CCCN2CCOCC2)c2ccccn12.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is FRVRVQLHZCEPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c22-15-5-6-16(17(23)14-15)19-20(27)25-8-2-1-4-18(25)26(21(19)28)9-3-7-24-10-12-29-13-11-24/h1-2,4-6,8,14H,3,7,9-13H2.
What are the key properties of 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 401.41 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 155665700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).