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

C22H15F3N2O4 — CID 46601734

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCc1ccc2nc(COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)cc(=O)n2c1
InChIInChI=1S/C22H15F3N2O4/c1-13-5-8-19-26-16(10-20(28)27(19)11-13)12-30-21(29)18-7-6-17(31-18)14-3-2-4-15(9-14)22(23,24)25/h2-11H,12H2,1H3
InChIKeyIBQCTLNFNQOMDW-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.64
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (PubChem CID 46601734) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
PubChem CID46601734
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
SMILESCc1ccc2nc(COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)cc(=O)n2c1
InChIInChI=1S/C22H15F3N2O4/c1-13-5-8-19-26-16(10-20(28)27(19)11-13)12-30-21(29)18-7-6-17(31-18)14-3-2-4-15(9-14)22(23,24)25/h2-11H,12H2,1H3
InChIKeyIBQCTLNFNQOMDW-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 (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate (CID 46601734) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is Cc1ccc2nc(COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
The InChIKey is IBQCTLNFNQOMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-13-5-8-19-26-16(10-20(28)27(19)11-13)12-30-21(29)18-7-6-17(31-18)14-3-2-4-15(9-14)22(23,24)25/h2-11H,12H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate?
(7-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 (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate is sourced from PubChem (CID 46601734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).