2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C13H13N5O2 — CID 106400461

IUPAC2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCc2ncon2)nc2ccccn12
InChIInChI=1S/C13H13N5O2/c19-13-7-10(16-12-3-1-2-6-18(12)13)8-14-5-4-11-15-9-20-17-11/h1-3,6-7,9,14H,4-5,8H2
InChIKeyOBRVNZTYPJUKBB-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.41
Rot. Bonds5

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

2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 106400461) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID106400461
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCc2ncon2)nc2ccccn12
InChIInChI=1S/C13H13N5O2/c19-13-7-10(16-12-3-1-2-6-18(12)13)8-14-5-4-11-15-9-20-17-11/h1-3,6-7,9,14H,4-5,8H2
InChIKeyOBRVNZTYPJUKBB-UHFFFAOYSA-N
XLogP0.41
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 106400461) is 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCCc2ncon2)nc2ccccn12.
What is the InChIKey of 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OBRVNZTYPJUKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c19-13-7-10(16-12-3-1-2-6-18(12)13)8-14-5-4-11-15-9-20-17-11/h1-3,6-7,9,14H,4-5,8H2.
What are the key properties of 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 271.28 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 106400461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).