2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one

C30H27F3N2O3 — CID 74953973

IUPAC2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3c(C)cccn3c(=O)c2-c2ccc(C(F)(F)F)cc2)c1OC1CCCC1
InChIInChI=1S/C30H27F3N2O3/c1-19-7-6-18-35-28(19)34-24(26(29(35)36)20-12-15-22(16-13-20)30(31,32)33)17-14-21-8-5-11-25(37-2)27(21)38-23-9-3-4-10-23/h5-8,11-18,23H,3-4,9-10H2,1-2H3
InChIKeyIXIXXOINXHUPMU-UHFFFAOYSA-N
MW520.55 g/mol
LogP7.19
Rot. Bonds6

About 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one

2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 74953973) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID74953973
Molecular FormulaC30H27F3N2O3
Molecular Weight520.55 g/mol
Exact Mass520.20
IUPAC Name2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3c(C)cccn3c(=O)c2-c2ccc(C(F)(F)F)cc2)c1OC1CCCC1
InChIInChI=1S/C30H27F3N2O3/c1-19-7-6-18-35-28(19)34-24(26(29(35)36)20-12-15-22(16-13-20)30(31,32)33)17-14-21-8-5-11-25(37-2)27(21)38-23-9-3-4-10-23/h5-8,11-18,23H,3-4,9-10H2,1-2H3
InChIKeyIXIXXOINXHUPMU-UHFFFAOYSA-N
XLogP7.19
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 74953794
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 67548020
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]pyrimidin-4-one
CID 74953970
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-quinolin-7-ylpyrido[1,2-a]pyrimidin-4-one
CID 67547660
3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one
CID 67547244
2-[2-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 67547698
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753133
7-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-(4-hydroxyphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753387
7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66752771
N-[2-[3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enylideneamino]phenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 91278130
4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile
CID 67403591
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-methylchromen-4-one
CID 91534261

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (CID 74953973) is 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one is COc1cccc(C=Cc2nc3c(C)cccn3c(=O)c2-c2ccc(C(F)(F)F)cc2)c1OC1CCCC1.
What is the InChIKey of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IXIXXOINXHUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-19-7-6-18-35-28(19)34-24(26(29(35)36)20-12-15-22(16-13-20)30(31,32)33)17-14-21-8-5-11-25(37-2)27(21)38-23-9-3-4-10-23/h5-8,11-18,23H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 520.55 g/mol, XLogP of 7.19, 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]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 74953973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).