9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one

C21H20N4OS2 — CID 123155475

IUPAC9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C/c1cccn2c(=O)c(CCc3cccs3)c(NCCc3cccs3)nc12
InChIInChI=1S/C21H20N4OS2/c22-14-15-4-1-11-25-20(15)24-19(23-10-9-17-6-3-13-28-17)18(21(25)26)8-7-16-5-2-12-27-16/h1-6,11-14,22-23H,7-10H2/b22-14+
InChIKeyLJKSNUUSNCCVMQ-HYARGMPZSA-N
MW408.55 g/mol
LogP4.25
Rot. Bonds8

About 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one

9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 123155475) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one
PubChem CID123155475
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C/c1cccn2c(=O)c(CCc3cccs3)c(NCCc3cccs3)nc12
InChIInChI=1S/C21H20N4OS2/c22-14-15-4-1-11-25-20(15)24-19(23-10-9-17-6-3-13-28-17)18(21(25)26)8-7-16-5-2-12-27-16/h1-6,11-14,22-23H,7-10H2/b22-14+
InChIKeyLJKSNUUSNCCVMQ-HYARGMPZSA-N
XLogP4.25
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one (CID 123155475) is 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one is [H]/N=C/c1cccn2c(=O)c(CCc3cccs3)c(NCCc3cccs3)nc12.
What is the InChIKey of 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LJKSNUUSNCCVMQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H20N4OS2/c22-14-15-4-1-11-25-20(15)24-19(23-10-9-17-6-3-13-28-17)18(21(25)26)8-7-16-5-2-12-27-16/h1-6,11-14,22-23H,7-10H2/b22-14+.
What are the key properties of 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one?
9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methanimidoyl-3-(2-thiophen-2-ylethyl)-2-(2-thiophen-2-ylethylamino)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123155475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).