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

C29H25F3N2O3 — CID 67548020

IUPAC2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccn3c(=O)c2-c2cccc(C(F)(F)F)c2)c1OC1CCCC1
InChIInChI=1S/C29H25F3N2O3/c1-36-24-13-7-8-19(27(24)37-22-11-2-3-12-22)15-16-23-26(20-9-6-10-21(18-20)29(30,31)32)28(35)34-17-5-4-14-25(34)33-23/h4-10,13-18,22H,2-3,11-12H2,1H3
InChIKeyRBFUYRHAVTWDNU-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.88
Rot. Bonds6

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

2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 67548020) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID67548020
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccn3c(=O)c2-c2cccc(C(F)(F)F)c2)c1OC1CCCC1
InChIInChI=1S/C29H25F3N2O3/c1-36-24-13-7-8-19(27(24)37-22-11-2-3-12-22)15-16-23-26(20-9-6-10-21(18-20)29(30,31)32)28(35)34-17-5-4-14-25(34)33-23/h4-10,13-18,22H,2-3,11-12H2,1H3
InChIKeyRBFUYRHAVTWDNU-UHFFFAOYSA-N
XLogP6.88
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (CID 67548020) is 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one is COc1cccc(C=Cc2nc3ccccn3c(=O)c2-c2cccc(C(F)(F)F)c2)c1OC1CCCC1.
What is the InChIKey of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RBFUYRHAVTWDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c1-36-24-13-7-8-19(27(24)37-22-11-2-3-12-22)15-16-23-26(20-9-6-10-21(18-20)29(30,31)32)28(35)34-17-5-4-14-25(34)33-23/h4-10,13-18,22H,2-3,11-12H2,1H3.
What are the key properties of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 506.52 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 67548020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).