2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

C15H10FN3O4 — CID 133376772

IUPAC2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])ccc1F
InChIInChI=1S/C15H10FN3O4/c1-9-8-10(5-6-11(9)16)23-14-13(19(21)22)15(20)18-7-3-2-4-12(18)17-14/h2-8H,1H3
InChIKeyPDHSEVWDUGBROB-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.84
Rot. Bonds3

About 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133376772) has the molecular formula C15H10FN3O4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133376772
Molecular FormulaC15H10FN3O4
Molecular Weight315.26 g/mol
Exact Mass315.07
IUPAC Name2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])ccc1F
InChIInChI=1S/C15H10FN3O4/c1-9-8-10(5-6-11(9)16)23-14-13(19(21)22)15(20)18-7-3-2-4-12(18)17-14/h2-8H,1H3
InChIKeyPDHSEVWDUGBROB-UHFFFAOYSA-N
XLogP2.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.84
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-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133376772) is 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is Cc1cc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PDHSEVWDUGBROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4/c1-9-8-10(5-6-11(9)16)23-14-13(19(21)22)15(20)18-7-3-2-4-12(18)17-14/h2-8H,1H3.
What are the key properties of 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 315.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133376772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).