2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide

C23H20N6O4 — CID 133287653

IUPAC2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide
SMILESNC(=O)CN(Cc1ccccc1)c1cccc(Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H20N6O4/c24-19(30)15-27(14-16-7-2-1-3-8-16)18-10-6-9-17(13-18)25-22-21(29(32)33)23(31)28-12-5-4-11-20(28)26-22/h1-13,25H,14-15H2,(H2,24,30)
InChIKeyDFIGQLCKPNRPMR-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.84
Rot. Bonds8

About 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide

2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide (PubChem CID 133287653) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide.

Molecular Properties

Compound Name2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide
PubChem CID133287653
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide
SMILESNC(=O)CN(Cc1ccccc1)c1cccc(Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H20N6O4/c24-19(30)15-27(14-16-7-2-1-3-8-16)18-10-6-9-17(13-18)25-22-21(29(32)33)23(31)28-12-5-4-11-20(28)26-22/h1-13,25H,14-15H2,(H2,24,30)
InChIKeyDFIGQLCKPNRPMR-UHFFFAOYSA-N
XLogP2.84
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide?
The IUPAC name of 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide (CID 133287653) is 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide.
What is the SMILES notation for 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide?
The canonical SMILES for 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide is NC(=O)CN(Cc1ccccc1)c1cccc(Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide?
The InChIKey is DFIGQLCKPNRPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c24-19(30)15-27(14-16-7-2-1-3-8-16)18-10-6-9-17(13-18)25-22-21(29(32)33)23(31)28-12-5-4-11-20(28)26-22/h1-13,25H,14-15H2,(H2,24,30).
What are the key properties of 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide?
2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide has a molecular weight of 444.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide is sourced from PubChem (CID 133287653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).