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

C29H25F3N2O3 — CID 74953794

IUPAC2-[2-(2-cyclopentyloxy-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)c1OC1CCCC1
InChIInChI=1S/C29H25F3N2O3/c1-36-24-10-6-7-20(27(24)37-22-8-2-3-9-22)14-17-23-26(19-12-15-21(16-13-19)29(30,31)32)28(35)34-18-5-4-11-25(34)33-23/h4-7,10-18,22H,2-3,8-9H2,1H3
InChIKeyOQQZUZZXNZQCMO-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.88
Rot. Bonds6

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

2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 74953794) 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-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID74953794
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name2-[2-(2-cyclopentyloxy-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)c1OC1CCCC1
InChIInChI=1S/C29H25F3N2O3/c1-36-24-10-6-7-20(27(24)37-22-8-2-3-9-22)14-17-23-26(19-12-15-21(16-13-19)29(30,31)32)28(35)34-18-5-4-11-25(34)33-23/h4-7,10-18,22H,2-3,8-9H2,1H3
InChIKeyOQQZUZZXNZQCMO-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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Related Compounds

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]-9-methyl-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 74953973
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
4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile
CID 67548374
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
4-[3-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-oxoisochromen-4-yl]benzonitrile
CID 67403591
3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 175952334
7-[2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]-6-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66752771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one (CID 74953794) is 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-cyclopentyloxy-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)c1OC1CCCC1.
What is the InChIKey of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OQQZUZZXNZQCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c1-36-24-10-6-7-20(27(24)37-22-8-2-3-9-22)14-17-23-26(19-12-15-21(16-13-19)29(30,31)32)28(35)34-18-5-4-11-25(34)33-23/h4-7,10-18,22H,2-3,8-9H2,1H3.
What are the key properties of 2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one?
2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-3-[4-(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-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 74953794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).