4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde

C16H10F3N3O2 — CID 794775

IUPAC4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)10-4-3-5-11(8-10)20-14-12(9-23)15(24)22-7-2-1-6-13(22)21-14/h1-9,20H
InChIKeyKKTRDLDCCQNKIF-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.27
Rot. Bonds3

About 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde

4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 794775) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID794775
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)10-4-3-5-11(8-10)20-14-12(9-23)15(24)22-7-2-1-6-13(22)21-14/h1-9,20H
InChIKeyKKTRDLDCCQNKIF-UHFFFAOYSA-N
XLogP3.27
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 794775) is 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O.
What is the InChIKey of 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is KKTRDLDCCQNKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)10-4-3-5-11(8-10)20-14-12(9-23)15(24)22-7-2-1-6-13(22)21-14/h1-9,20H.
What are the key properties of 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde?
4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 333.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[3-(trifluoromethyl)anilino]pyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 794775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).