(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

C20H17F3N2O4 — CID 55536266

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCc1cccc2nc(COC(=O)c3ccc(COCC(F)(F)F)cc3)cc(=O)n12
InChIInChI=1S/C20H17F3N2O4/c1-13-3-2-4-17-24-16(9-18(26)25(13)17)11-29-19(27)15-7-5-14(6-8-15)10-28-12-20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyQSNWSDOFEQXTRS-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.44
Rot. Bonds6

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (PubChem CID 55536266) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
PubChem CID55536266
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate
SMILESCc1cccc2nc(COC(=O)c3ccc(COCC(F)(F)F)cc3)cc(=O)n12
InChIInChI=1S/C20H17F3N2O4/c1-13-3-2-4-17-24-16(9-18(26)25(13)17)11-29-19(27)15-7-5-14(6-8-15)10-28-12-20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyQSNWSDOFEQXTRS-UHFFFAOYSA-N
XLogP3.44
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate with MolForge

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Related Compounds

{2-Methyl-7-oxo-7H-[1,2]oxazolo[2,3-A]pyrimidin-5-YL}methyl 4-fluorobenzoate
CID 20946559
{2-Methyl-7-oxo-7H-[1,2]oxazolo[2,3-A]pyrimidin-5-YL}methyl 2-fluorobenzoate
CID 46339768
{2-methyl-7-oxo-7H-[1,2]oxazolo[2,3-a]pyrimidin-5-yl}methyl 3-fluorobenzoate
CID 46339773
3,6-Dimethyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 18919262
2-[[4-(4-Fluorobenzoyl)phenyl]methoxy]-3,6-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 18919332
methyl 4-[4-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2H-pyrido[1,2-a]pyrimidin-8-yl]benzoate
CID 138493320
Ethyl 4-[4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
CID 142554290
Ethyl 4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]benzoate
CID 142554291
2-(8-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl 2-(trifluoromethyl)benzoate
CID 177154417
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2430455
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
CID 2640342
(7-Bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate
CID 2640549

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate (CID 55536266) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is Cc1cccc2nc(COC(=O)c3ccc(COCC(F)(F)F)cc3)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
The InChIKey is QSNWSDOFEQXTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-13-3-2-4-17-24-16(9-18(26)25(13)17)11-29-19(27)15-7-5-14(6-8-15)10-28-12-20(21,22)23/h2-9H,10-12H2,1H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate has a molecular weight of 406.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate is sourced from PubChem (CID 55536266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).