ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate

C19H15F3N2O3 — CID 142554291

IUPACethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccn3c(=O)c(C)c(C(F)(F)F)nc23)cc1
InChIInChI=1S/C19H15F3N2O3/c1-3-27-18(26)13-8-6-12(7-9-13)14-5-4-10-24-16(14)23-15(19(20,21)22)11(2)17(24)25/h4-10H,3H2,1-2H3
InChIKeyKDYGTQHWUSGVKE-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.87
Rot. Bonds3

About ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate

ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate (PubChem CID 142554291) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
PubChem CID142554291
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Nameethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccn3c(=O)c(C)c(C(F)(F)F)nc23)cc1
InChIInChI=1S/C19H15F3N2O3/c1-3-27-18(26)13-8-6-12(7-9-13)14-5-4-10-24-16(14)23-15(19(20,21)22)11(2)17(24)25/h4-10H,3H2,1-2H3
InChIKeyKDYGTQHWUSGVKE-UHFFFAOYSA-N
XLogP3.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
The IUPAC name of ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate (CID 142554291) is ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
The canonical SMILES for ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate is CCOC(=O)c1ccc(-c2cccn3c(=O)c(C)c(C(F)(F)F)nc23)cc1.
What is the InChIKey of ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
The InChIKey is KDYGTQHWUSGVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c1-3-27-18(26)13-8-6-12(7-9-13)14-5-4-10-24-16(14)23-15(19(20,21)22)11(2)17(24)25/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate has a molecular weight of 376.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate is sourced from PubChem (CID 142554291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).