2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

C15H15N3OS — CID 47010953

IUPAC2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCc2cccs2)nc2ccccn12
InChIInChI=1S/C15H15N3OS/c19-15-10-12(17-14-5-1-2-8-18(14)15)11-16-7-6-13-4-3-9-20-13/h1-5,8-10,16H,6-7,11H2
InChIKeyYXOMBFUFVXSKHL-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.09
Rot. Bonds5

About 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 47010953) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID47010953
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCc2cccs2)nc2ccccn12
InChIInChI=1S/C15H15N3OS/c19-15-10-12(17-14-5-1-2-8-18(14)15)11-16-7-6-13-4-3-9-20-13/h1-5,8-10,16H,6-7,11H2
InChIKeyYXOMBFUFVXSKHL-UHFFFAOYSA-N
XLogP2.09
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.09
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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Related Compounds

2-[(2-phenylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671040
2-(propylaminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 60671768
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106104512
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]ethylurea
CID 83121210
2-[(3-methylsulfonylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62670048
2-[(2-pyrrolidin-1-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60673235
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106429069
2-[(2,2-dimethylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55104756
2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51294578
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-[[3-(2-methoxyethoxy)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 103605665

Frequently Asked Questions

What is the IUPAC name of 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 47010953) is 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCCc2cccs2)nc2ccccn12.
What is the InChIKey of 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YXOMBFUFVXSKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-15-10-12(17-14-5-1-2-8-18(14)15)11-16-7-6-13-4-3-9-20-13/h1-5,8-10,16H,6-7,11H2.
What are the key properties of 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 285.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-thiophen-2-ylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47010953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).