2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one

C15H15N3O2 — CID 11414529

IUPAC2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one
SMILESCN(CCO)c1cc(=O)n2ccc3ccccc3c2n1
InChIInChI=1S/C15H15N3O2/c1-17(8-9-19)13-10-14(20)18-7-6-11-4-2-3-5-12(11)15(18)16-13/h2-7,10,19H,8-9H2,1H3
InChIKeyOJELTGUPZMEOTC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.28
Rot. Bonds3

About 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one

2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one (PubChem CID 11414529) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one
PubChem CID11414529
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one
SMILESCN(CCO)c1cc(=O)n2ccc3ccccc3c2n1
InChIInChI=1S/C15H15N3O2/c1-17(8-9-19)13-10-14(20)18-7-6-11-4-2-3-5-12(11)15(18)16-13/h2-7,10,19H,8-9H2,1H3
InChIKeyOJELTGUPZMEOTC-UHFFFAOYSA-N
XLogP1.28
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
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-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one (CID 11414529) is 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one is CN(CCO)c1cc(=O)n2ccc3ccccc3c2n1.
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
The InChIKey is OJELTGUPZMEOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-17(8-9-19)13-10-14(20)18-7-6-11-4-2-3-5-12(11)15(18)16-13/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one has a molecular weight of 269.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]pyrimido[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 11414529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).