2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one

C28H26F3N3O3 — CID 67547698

IUPAC2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccn3c(=O)c2-c2ccc(C(F)(F)F)cc2)c1OCCN(C)C
InChIInChI=1S/C28H26F3N3O3/c1-33(2)17-18-37-26-20(7-6-8-23(26)36-3)12-15-22-25(19-10-13-21(14-11-19)28(29,30)31)27(35)34-16-5-4-9-24(34)32-22/h4-16H,17-18H2,1-3H3
InChIKeyJBUHHBYEYRYRTE-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.50
Rot. Bonds8

About 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one

2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 67547698) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID67547698
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccn3c(=O)c2-c2ccc(C(F)(F)F)cc2)c1OCCN(C)C
InChIInChI=1S/C28H26F3N3O3/c1-33(2)17-18-37-26-20(7-6-8-23(26)36-3)12-15-22-25(19-10-13-21(14-11-19)28(29,30)31)27(35)34-16-5-4-9-24(34)32-22/h4-16H,17-18H2,1-3H3
InChIKeyJBUHHBYEYRYRTE-UHFFFAOYSA-N
XLogP5.50
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (CID 67547698) is 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one is COc1cccc(C=Cc2nc3ccccn3c(=O)c2-c2ccc(C(F)(F)F)cc2)c1OCCN(C)C.
What is the InChIKey of 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JBUHHBYEYRYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-33(2)17-18-37-26-20(7-6-8-23(26)36-3)12-15-22-25(19-10-13-21(14-11-19)28(29,30)31)27(35)34-16-5-4-9-24(34)32-22/h4-16H,17-18H2,1-3H3.
What are the key properties of 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 509.53 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 67547698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).