2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C13H17N3OS — CID 78902627

IUPAC2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)CCSCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C13H17N3OS/c1-15(2)7-8-18-10-11-9-13(17)16-6-4-3-5-12(16)14-11/h3-6,9H,7-8,10H2,1-2H3
InChIKeyCTFDCXOYSXCJFY-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.49
Rot. Bonds5

About 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 78902627) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID78902627
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCN(C)CCSCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C13H17N3OS/c1-15(2)7-8-18-10-11-9-13(17)16-6-4-3-5-12(16)14-11/h3-6,9H,7-8,10H2,1-2H3
InChIKeyCTFDCXOYSXCJFY-UHFFFAOYSA-N
XLogP1.49
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
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-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 78902627) is 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CN(C)CCSCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CTFDCXOYSXCJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-15(2)7-8-18-10-11-9-13(17)16-6-4-3-5-12(16)14-11/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 263.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 78902627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).