2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one

C28H25F3N2O4 — CID 67548261

IUPAC2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCOc1c(C=Cc2nc3ccccn3c(=O)c2-c2ccc(OC(F)(F)F)cc2)cccc1OC
InChIInChI=1S/C28H25F3N2O4/c1-3-4-18-36-26-20(8-7-9-23(26)35-2)13-16-22-25(27(34)33-17-6-5-10-24(33)32-22)19-11-14-21(15-12-19)37-28(29,30)31/h5-17H,3-4,18H2,1-2H3
InChIKeyFDPXDKXERHFWRM-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.62
Rot. Bonds9

About 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one

2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 67548261) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID67548261
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCOc1c(C=Cc2nc3ccccn3c(=O)c2-c2ccc(OC(F)(F)F)cc2)cccc1OC
InChIInChI=1S/C28H25F3N2O4/c1-3-4-18-36-26-20(8-7-9-23(26)35-2)13-16-22-25(27(34)33-17-6-5-10-24(33)32-22)19-11-14-21(15-12-19)37-28(29,30)31/h5-17H,3-4,18H2,1-2H3
InChIKeyFDPXDKXERHFWRM-UHFFFAOYSA-N
XLogP6.62
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one (CID 67548261) is 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one is CCCCOc1c(C=Cc2nc3ccccn3c(=O)c2-c2ccc(OC(F)(F)F)cc2)cccc1OC.
What is the InChIKey of 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FDPXDKXERHFWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-3-4-18-36-26-20(8-7-9-23(26)35-2)13-16-22-25(27(34)33-17-6-5-10-24(33)32-22)19-11-14-21(15-12-19)37-28(29,30)31/h5-17H,3-4,18H2,1-2H3.
What are the key properties of 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one?
2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 510.51 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 67548261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).