2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H14F2N4O4 — CID 133275556

IUPAC2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2cccc(OCC(F)F)c2)nc2ccccn12
InChIInChI=1S/C17H14F2N4O4/c18-13(19)10-27-12-5-3-4-11(8-12)9-20-16-15(23(25)26)17(24)22-7-2-1-6-14(22)21-16/h1-8,13,20H,9-10H2
InChIKeyQUTYYUNOHYCRQM-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.86
Rot. Bonds7

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

2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133275556) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133275556
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2cccc(OCC(F)F)c2)nc2ccccn12
InChIInChI=1S/C17H14F2N4O4/c18-13(19)10-27-12-5-3-4-11(8-12)9-20-16-15(23(25)26)17(24)22-7-2-1-6-14(22)21-16/h1-8,13,20H,9-10H2
InChIKeyQUTYYUNOHYCRQM-UHFFFAOYSA-N
XLogP2.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
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-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133275556) is 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCc2cccc(OCC(F)F)c2)nc2ccccn12.
What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QUTYYUNOHYCRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c18-13(19)10-27-12-5-3-4-11(8-12)9-20-16-15(23(25)26)17(24)22-7-2-1-6-14(22)21-16/h1-8,13,20H,9-10H2.
What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 376.32 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133275556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).