3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one

C15H17F3N6O3 — CID 167875520

IUPAC3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCC(N2CCNCC2)C(F)(F)F)nc2ccccn12
InChIInChI=1S/C15H17F3N6O3/c16-15(17,18)10(22-7-4-19-5-8-22)9-20-13-12(24(26)27)14(25)23-6-2-1-3-11(23)21-13/h1-3,6,10,19-20H,4-5,7-9H2
InChIKeyZVIMGMBRGUTEFC-UHFFFAOYSA-N
MW386.33 g/mol
LogP0.85
Rot. Bonds5

About 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 167875520) has the molecular formula C15H17F3N6O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID167875520
Molecular FormulaC15H17F3N6O3
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC Name3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCC(N2CCNCC2)C(F)(F)F)nc2ccccn12
InChIInChI=1S/C15H17F3N6O3/c16-15(17,18)10(22-7-4-19-5-8-22)9-20-13-12(24(26)27)14(25)23-6-2-1-3-11(23)21-13/h1-3,6,10,19-20H,4-5,7-9H2
InChIKeyZVIMGMBRGUTEFC-UHFFFAOYSA-N
XLogP0.85
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 50.85
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 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one (CID 167875520) is 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCC(N2CCNCC2)C(F)(F)F)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZVIMGMBRGUTEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O3/c16-15(17,18)10(22-7-4-19-5-8-22)9-20-13-12(24(26)27)14(25)23-6-2-1-3-11(23)21-13/h1-3,6,10,19-20H,4-5,7-9H2.
What are the key properties of 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 386.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 167875520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).