2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H15FN4O4 — CID 46634712

IUPAC2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CCOc1ccc(F)cc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O4/c1-20(10-11-26-13-7-5-12(18)6-8-13)16-15(22(24)25)17(23)21-9-3-2-4-14(21)19-16/h2-9H,10-11H2,1H3
InChIKeySLUJOCYLPQITBJ-UHFFFAOYSA-N
MW358.33 g/mol
LogP2.26
Rot. Bonds6

About 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46634712) has the molecular formula C17H15FN4O4 and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46634712
Molecular FormulaC17H15FN4O4
Molecular Weight358.33 g/mol
Exact Mass358.11
IUPAC Name2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CCOc1ccc(F)cc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O4/c1-20(10-11-26-13-7-5-12(18)6-8-13)16-15(22(24)25)17(23)21-9-3-2-4-14(21)19-16/h2-9H,10-11H2,1H3
InChIKeySLUJOCYLPQITBJ-UHFFFAOYSA-N
XLogP2.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46634712) is 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CN(CCOc1ccc(F)cc1)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SLUJOCYLPQITBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4/c1-20(10-11-26-13-7-5-12(18)6-8-13)16-15(22(24)25)17(23)21-9-3-2-4-14(21)19-16/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 358.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46634712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).