(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate

C23H14BrF3N2O3 — CID 2430455

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14BrF3N2O3/c24-16-9-10-20-28-17(11-21(30)29(20)12-16)13-32-22(31)19-4-2-1-3-18(19)14-5-7-15(8-6-14)23(25,26)27/h1-12H,13H2
InChIKeyDGJGFPHSDPUHNG-UHFFFAOYSA-N
MW503.27 g/mol
LogP5.50
Rot. Bonds4

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 2430455) has the molecular formula C23H14BrF3N2O3 and a molecular weight of 503.27 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID2430455
Molecular FormulaC23H14BrF3N2O3
Molecular Weight503.27 g/mol
Exact Mass502.01
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14BrF3N2O3/c24-16-9-10-20-28-17(11-21(30)29(20)12-16)13-32-22(31)19-4-2-1-3-18(19)14-5-7-15(8-6-14)23(25,26)27/h1-12H,13H2
InChIKeyDGJGFPHSDPUHNG-UHFFFAOYSA-N
XLogP5.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.27
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate (CID 2430455) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is DGJGFPHSDPUHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF3N2O3/c24-16-9-10-20-28-17(11-21(30)29(20)12-16)13-32-22(31)19-4-2-1-3-18(19)14-5-7-15(8-6-14)23(25,26)27/h1-12H,13H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 503.27 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 2430455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).