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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Related Compounds

9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl benzoate
CID 12436349
9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl 3-methylbenzoate
CID 60173393
9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl 4-methylbenzoate
CID 60173408
methyl 4-[(Z)-2-(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-chloroethenyl]benzoate
CID 5779405
methyl 4-(11-oxo-2,3,4,11-tetrahydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidine-2-carbonyl)benzoate
CID 91632406
3,6-Dimethyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18919152
3-Methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18919206
methyl 4-{[4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}benzoate
CID 21090204
ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
CID 25135278
Methyl 4-[(5-fluoro-6-oxo-2-phenylmethoxypyrimidin-1-yl)methyl]benzoate
CID 58844108
methyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
CID 59314675
methyl 4-[[2-methyl-4-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzoate
CID 59314759

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).