2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C15H16F3N5O3 — CID 133431673

IUPAC2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC1CN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CCN1CC(F)(F)F
InChIInChI=1S/C15H16F3N5O3/c1-10-8-20(6-7-21(10)9-15(16,17)18)13-12(23(25)26)14(24)22-5-3-2-4-11(22)19-13/h2-5,10H,6-9H2,1H3
InChIKeyIXAREWRSCWMDLM-UHFFFAOYSA-N
MW371.32 g/mol
LogP1.68
Rot. Bonds3

About 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133431673) has the molecular formula C15H16F3N5O3 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133431673
Molecular FormulaC15H16F3N5O3
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC1CN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CCN1CC(F)(F)F
InChIInChI=1S/C15H16F3N5O3/c1-10-8-20(6-7-21(10)9-15(16,17)18)13-12(23(25)26)14(24)22-5-3-2-4-11(22)19-13/h2-5,10H,6-9H2,1H3
InChIKeyIXAREWRSCWMDLM-UHFFFAOYSA-N
XLogP1.68
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
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-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133431673) is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is CC1CN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CCN1CC(F)(F)F.
What is the InChIKey of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IXAREWRSCWMDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3/c1-10-8-20(6-7-21(10)9-15(16,17)18)13-12(23(25)26)14(24)22-5-3-2-4-11(22)19-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 371.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133431673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).