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

C19H17N3OS — CID 11175067

IUPAC2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one
SMILESCN(CCc1cccs1)c1cc(=O)n2ccc3ccccc3c2n1
InChIInChI=1S/C19H17N3OS/c1-21(10-9-15-6-4-12-24-15)17-13-18(23)22-11-8-14-5-2-3-7-16(14)19(22)20-17/h2-8,11-13H,9-10H2,1H3
InChIKeyVSWPWCYLSIWRFD-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.59
Rot. Bonds4

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

2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one (PubChem CID 11175067) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one
PubChem CID11175067
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one
SMILESCN(CCc1cccs1)c1cc(=O)n2ccc3ccccc3c2n1
InChIInChI=1S/C19H17N3OS/c1-21(10-9-15-6-4-12-24-15)17-13-18(23)22-11-8-14-5-2-3-7-16(14)19(22)20-17/h2-8,11-13H,9-10H2,1H3
InChIKeyVSWPWCYLSIWRFD-UHFFFAOYSA-N
XLogP3.59
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.59
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-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one (CID 11175067) is 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one is CN(CCc1cccs1)c1cc(=O)n2ccc3ccccc3c2n1.
What is the InChIKey of 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
The InChIKey is VSWPWCYLSIWRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-21(10-9-15-6-4-12-24-15)17-13-18(23)22-11-8-14-5-2-3-7-16(14)19(22)20-17/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one?
2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one has a molecular weight of 335.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-thiophen-2-ylethyl)amino]pyrimido[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 11175067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).