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

C16H12F2N4O4 — CID 47021455

IUPAC2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2ccccc2OC(F)F)nc2ccccn12
InChIInChI=1S/C16H12F2N4O4/c17-16(18)26-11-6-2-1-5-10(11)9-19-14-13(22(24)25)15(23)21-8-4-3-7-12(21)20-14/h1-8,16,19H,9H2
InChIKeyHKXATAOUVWNRDD-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.82
Rot. Bonds6

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

2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 47021455) has the molecular formula C16H12F2N4O4 and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID47021455
Molecular FormulaC16H12F2N4O4
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCc2ccccc2OC(F)F)nc2ccccn12
InChIInChI=1S/C16H12F2N4O4/c17-16(18)26-11-6-2-1-5-10(11)9-19-14-13(22(24)25)15(23)21-8-4-3-7-12(21)20-14/h1-8,16,19H,9H2
InChIKeyHKXATAOUVWNRDD-UHFFFAOYSA-N
XLogP2.82
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.82
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-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 47021455) is 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCc2ccccc2OC(F)F)nc2ccccn12.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HKXATAOUVWNRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O4/c17-16(18)26-11-6-2-1-5-10(11)9-19-14-13(22(24)25)15(23)21-8-4-3-7-12(21)20-14/h1-8,16,19H,9H2.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 362.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47021455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).