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

C18H13F3N2O3 — CID 142554290

IUPACethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccn3c(=O)cc(C(F)(F)F)nc23)cc1
InChIInChI=1S/C18H13F3N2O3/c1-2-26-17(25)12-7-5-11(6-8-12)13-4-3-9-23-15(24)10-14(18(19,20)21)22-16(13)23/h3-10H,2H2,1H3
InChIKeyLTUASPIXXMUIRA-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.56
Rot. Bonds3

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

ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate (PubChem CID 142554290) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
PubChem CID142554290
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Nameethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccn3c(=O)cc(C(F)(F)F)nc23)cc1
InChIInChI=1S/C18H13F3N2O3/c1-2-26-17(25)12-7-5-11(6-8-12)13-4-3-9-23-15(24)10-14(18(19,20)21)22-16(13)23/h3-10H,2H2,1H3
InChIKeyLTUASPIXXMUIRA-UHFFFAOYSA-N
XLogP3.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
The IUPAC name of ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate (CID 142554290) is ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
The canonical SMILES for ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate is CCOC(=O)c1ccc(-c2cccn3c(=O)cc(C(F)(F)F)nc23)cc1.
What is the InChIKey of ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
The InChIKey is LTUASPIXXMUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-2-26-17(25)12-7-5-11(6-8-12)13-4-3-9-23-15(24)10-14(18(19,20)21)22-16(13)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate?
ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate has a molecular weight of 362.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate is sourced from PubChem (CID 142554290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).