2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H14ClF3N6O3 — CID 46560132

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccn12
InChIInChI=1S/C18H14ClF3N6O3/c19-12-9-11(18(20,21)22)10-23-15(12)25-5-7-26(8-6-25)16-14(28(30)31)17(29)27-4-2-1-3-13(27)24-16/h1-4,9-10H,5-8H2
InChIKeyRICXSSULKRCSLL-UHFFFAOYSA-N
MW454.80 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46560132) has the molecular formula C18H14ClF3N6O3 and a molecular weight of 454.80 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46560132
Molecular FormulaC18H14ClF3N6O3
Molecular Weight454.80 g/mol
Exact Mass454.08
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccn12
InChIInChI=1S/C18H14ClF3N6O3/c19-12-9-11(18(20,21)22)10-23-15(12)25-5-7-26(8-6-25)16-14(28(30)31)17(29)27-4-2-1-3-13(27)24-16/h1-4,9-10H,5-8H2
InChIKeyRICXSSULKRCSLL-UHFFFAOYSA-N
XLogP3.00
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.80
LogP ≤ 53.00
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'}

Analyze 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42950824
2-[4-(hydroxymethyl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60504431
2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46571497
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27826439
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 26448463
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
CID 30382632
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 42885343
2-[4-(2-fluoroanilino)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133322767
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione
CID 27078841
3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 133276187
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133334788

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46560132) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccn12.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RICXSSULKRCSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O3/c19-12-9-11(18(20,21)22)10-23-15(12)25-5-7-26(8-6-25)16-14(28(30)31)17(29)27-4-2-1-3-13(27)24-16/h1-4,9-10H,5-8H2.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 454.80 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46560132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).