2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C13H14F3N3O2 — CID 63827173

IUPAC2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCOCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-21-6-4-17-8-10-7-12(20)19-5-2-1-3-11(19)18-10/h1-3,5,7,17H,4,6,8-9H2
InChIKeyNYHRWFWKWWAIRS-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.36
Rot. Bonds6

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

2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 63827173) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID63827173
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCOCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-21-6-4-17-8-10-7-12(20)19-5-2-1-3-11(19)18-10/h1-3,5,7,17H,4,6,8-9H2
InChIKeyNYHRWFWKWWAIRS-UHFFFAOYSA-N
XLogP1.36
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.36
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-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 63827173) is 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCCOCC(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NYHRWFWKWWAIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)9-21-6-4-17-8-10-7-12(20)19-5-2-1-3-11(19)18-10/h1-3,5,7,17H,4,6,8-9H2.
What are the key properties of 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 301.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 63827173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).