2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C12H15N3OS — CID 43249374

IUPAC2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSCCN)nc12
InChIInChI=1S/C12H15N3OS/c1-9-3-2-5-15-11(16)7-10(14-12(9)15)8-17-6-4-13/h2-3,5,7H,4,6,8,13H2,1H3
InChIKeyKWYQVCYSROPOEL-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.19
Rot. Bonds4

About 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 43249374) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID43249374
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSCCN)nc12
InChIInChI=1S/C12H15N3OS/c1-9-3-2-5-15-11(16)7-10(14-12(9)15)8-17-6-4-13/h2-3,5,7H,4,6,8,13H2,1H3
InChIKeyKWYQVCYSROPOEL-UHFFFAOYSA-N
XLogP1.19
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 43249374) is 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)cc(CSCCN)nc12.
What is the InChIKey of 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KWYQVCYSROPOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9-3-2-5-15-11(16)7-10(14-12(9)15)8-17-6-4-13/h2-3,5,7H,4,6,8,13H2,1H3.
What are the key properties of 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 249.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43249374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).