3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one

C16H11F3N4O2 — CID 135514246

IUPAC3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/O)c(Nc2cccc(C(F)(F)F)c2)nc2ccccn12
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)10-4-3-5-11(8-10)21-14-12(9-20-25)15(24)23-7-2-1-6-13(23)22-14/h1-9,21,25H/b20-9+
InChIKeyPXHCHSKJIPCGRT-AWQFTUOYSA-N
MW348.28 g/mol
LogP3.27
Rot. Bonds3

About 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one

3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 135514246) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID135514246
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/O)c(Nc2cccc(C(F)(F)F)c2)nc2ccccn12
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)10-4-3-5-11(8-10)21-14-12(9-20-25)15(24)23-7-2-1-6-13(23)22-14/h1-9,21,25H/b20-9+
InChIKeyPXHCHSKJIPCGRT-AWQFTUOYSA-N
XLogP3.27
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[(E)-[4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-3-yl]methylideneamino]benzamide
CID 135717436
2-anilino-3-[(3-chlorophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 1159739
2-anilino-3-[(4-chlorophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 1159741
3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 161294407
1-(2-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 50847939
2-(trifluoromethyl)pyrido[2,1-b]quinazolin-11-one
CID 132503374
N-[3-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]iminopyrido[1,2-a]pyrazin-3-amine
CID 10939264
2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 177415618
N-propan-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridine-3-carboxamide
CID 155562544
3-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53036597
2-anilino-3-(methoxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 71203112
2-(3-chloroanilino)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 63537134

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one (CID 135514246) is 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one is O=c1c(/C=N/O)c(Nc2cccc(C(F)(F)F)c2)nc2ccccn12.
What is the InChIKey of 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PXHCHSKJIPCGRT-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)10-4-3-5-11(8-10)21-14-12(9-20-25)15(24)23-7-2-1-6-13(23)22-14/h1-9,21,25H/b20-9+.
What are the key properties of 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one?
3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 348.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hydroxyiminomethyl]-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135514246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).