(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

C22H15F3N2O4 — CID 46805166

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)nc12
InChIInChI=1S/C22H15F3N2O4/c1-13-4-3-9-27-19(28)11-16(26-20(13)27)12-30-21(29)18-8-7-17(31-18)14-5-2-6-15(10-14)22(23,24)25/h2-11H,12H2,1H3
InChIKeyQDDYOYIEOBUQMR-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.64
Rot. Bonds4

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 46805166) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID46805166
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)nc12
InChIInChI=1S/C22H15F3N2O4/c1-13-4-3-9-27-19(28)11-16(26-20(13)27)12-30-21(29)18-8-7-17(31-18)14-5-2-6-15(10-14)22(23,24)25/h2-11H,12H2,1H3
InChIKeyQDDYOYIEOBUQMR-UHFFFAOYSA-N
XLogP4.64
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 46805166) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is Cc1cccn2c(=O)cc(COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is QDDYOYIEOBUQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-13-4-3-9-27-19(28)11-16(26-20(13)27)12-30-21(29)18-8-7-17(31-18)14-5-2-6-15(10-14)22(23,24)25/h2-11H,12H2,1H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate has a molecular weight of 428.37 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 46805166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).