3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one

C16H10F3N3O5 — CID 133287394

IUPAC3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2ccccc2OCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)9-26-10-5-1-2-6-11(10)27-14-13(22(24)25)15(23)21-8-4-3-7-12(21)20-14/h1-8H,9H2
InChIKeyDRCLGKQXFBXZDA-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.34
Rot. Bonds5

About 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 133287394) has the molecular formula C16H10F3N3O5 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one
PubChem CID133287394
Molecular FormulaC16H10F3N3O5
Molecular Weight381.27 g/mol
Exact Mass381.06
IUPAC Name3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2ccccc2OCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)9-26-10-5-1-2-6-11(10)27-14-13(22(24)25)15(23)21-8-4-3-7-12(21)20-14/h1-8H,9H2
InChIKeyDRCLGKQXFBXZDA-UHFFFAOYSA-N
XLogP3.34
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one (CID 133287394) is 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(Oc2ccccc2OCC(F)(F)F)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DRCLGKQXFBXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O5/c17-16(18,19)9-26-10-5-1-2-6-11(10)27-14-13(22(24)25)15(23)21-8-4-3-7-12(21)20-14/h1-8H,9H2.
What are the key properties of 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 381.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133287394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).