2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one

C16H15N3O2 — CID 10039361

IUPAC2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one
SMILESO=c1cc(N2CCOCC2)nc2c3ccccc3ccn12
InChIInChI=1S/C16H15N3O2/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2
InChIKeyBVRDQVRQVGRNHG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.68
Rot. Bonds1

About 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one

2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one (PubChem CID 10039361) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one
PubChem CID10039361
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one
SMILESO=c1cc(N2CCOCC2)nc2c3ccccc3ccn12
InChIInChI=1S/C16H15N3O2/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2
InChIKeyBVRDQVRQVGRNHG-UHFFFAOYSA-N
XLogP1.68
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one (CID 10039361) is 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one is O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12.
What is the InChIKey of 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one?
The InChIKey is BVRDQVRQVGRNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2.
What are the key properties of 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one?
2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one has a molecular weight of 281.31 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 10039361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).