2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

C13H17N3O3S — CID 62670048

IUPAC2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)CCCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)8-4-6-14-10-11-9-13(17)16-7-3-2-5-12(16)15-11/h2-3,5,7,9,14H,4,6,8,10H2,1H3
InChIKeyGCSAJZXFILTKHV-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.22
Rot. Bonds6

About 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 62670048) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID62670048
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)CCCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)8-4-6-14-10-11-9-13(17)16-7-3-2-5-12(16)15-11/h2-3,5,7,9,14H,4,6,8,10H2,1H3
InChIKeyGCSAJZXFILTKHV-UHFFFAOYSA-N
XLogP0.22
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(propylaminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 60671768
2-[[3-(2-methoxyethoxy)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 103605665
2-[(2-phenylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671040
N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904820
2-[(2,2-dimethylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55104756
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106104512
2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47010953
2-[(2-pyrrolidin-1-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60673235
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]ethylurea
CID 83121210
2-[[(1-methylpyrazol-3-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 82881777
2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 168723362
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106429069

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 62670048) is 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is CS(=O)(=O)CCCNCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GCSAJZXFILTKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20(18,19)8-4-6-14-10-11-9-13(17)16-7-3-2-5-12(16)15-11/h2-3,5,7,9,14H,4,6,8,10H2,1H3.
What are the key properties of 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 295.36 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 62670048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).