2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one

C16H10F3N3O4 — CID 47771908

IUPAC2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2ccccn12
InChIInChI=1S/C16H10F3N3O4/c17-16(18,19)12-8-11(22(24)25)4-5-13(12)26-9-10-7-15(23)21-6-2-1-3-14(21)20-10/h1-8H,9H2
InChIKeyBTFOJEVUWAXPJG-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.20
Rot. Bonds4

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

2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 47771908) has the molecular formula C16H10F3N3O4 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID47771908
Molecular FormulaC16H10F3N3O4
Molecular Weight365.27 g/mol
Exact Mass365.06
IUPAC Name2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2ccccn12
InChIInChI=1S/C16H10F3N3O4/c17-16(18,19)12-8-11(22(24)25)4-5-13(12)26-9-10-7-15(23)21-6-2-1-3-14(21)20-10/h1-8H,9H2
InChIKeyBTFOJEVUWAXPJG-UHFFFAOYSA-N
XLogP3.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 47771908) is 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(COc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BTFOJEVUWAXPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O4/c17-16(18,19)12-8-11(22(24)25)4-5-13(12)26-9-10-7-15(23)21-6-2-1-3-14(21)20-10/h1-8H,9H2.
What are the key properties of 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 365.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47771908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).