3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C20H18F3N5O4 — CID 55590800

IUPAC3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccn12
InChIInChI=1S/C20H18F3N5O4/c21-20(22,23)32-15-6-4-14(5-7-15)13-25-9-11-26(12-10-25)18-17(28(30)31)19(29)27-8-2-1-3-16(27)24-18/h1-8H,9-13H2
InChIKeyODLIOHODLNLOAM-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.82
Rot. Bonds5

About 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 55590800) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID55590800
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Name3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccn12
InChIInChI=1S/C20H18F3N5O4/c21-20(22,23)32-15-6-4-14(5-7-15)13-25-9-11-26(12-10-25)18-17(28(30)31)19(29)27-8-2-1-3-16(27)24-18/h1-8H,9-13H2
InChIKeyODLIOHODLNLOAM-UHFFFAOYSA-N
XLogP2.82
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
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-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 55590800) is 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ODLIOHODLNLOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c21-20(22,23)32-15-6-4-14(5-7-15)13-25-9-11-26(12-10-25)18-17(28(30)31)19(29)27-8-2-1-3-16(27)24-18/h1-8H,9-13H2.
What are the key properties of 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 449.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 55590800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).