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

C22H21BrN2O3 — CID 67547244

IUPAC3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccn3c(=O)c2Br)c1OC1CCCC1
InChIInChI=1S/C22H21BrN2O3/c1-27-18-10-6-7-15(21(18)28-16-8-2-3-9-16)12-13-17-20(23)22(26)25-14-5-4-11-19(25)24-17/h4-7,10-14,16H,2-3,8-9H2,1H3
InChIKeyYEUBNMOMRKIAOL-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.96
Rot. Bonds5

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

3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 67547244) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID67547244
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(C=Cc2nc3ccccn3c(=O)c2Br)c1OC1CCCC1
InChIInChI=1S/C22H21BrN2O3/c1-27-18-10-6-7-15(21(18)28-16-8-2-3-9-16)12-13-17-20(23)22(26)25-14-5-4-11-19(25)24-17/h4-7,10-14,16H,2-3,8-9H2,1H3
InChIKeyYEUBNMOMRKIAOL-UHFFFAOYSA-N
XLogP4.96
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one (CID 67547244) is 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one is COc1cccc(C=Cc2nc3ccccn3c(=O)c2Br)c1OC1CCCC1.
What is the InChIKey of 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YEUBNMOMRKIAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-27-18-10-6-7-15(21(18)28-16-8-2-3-9-16)12-13-17-20(23)22(26)25-14-5-4-11-19(25)24-17/h4-7,10-14,16H,2-3,8-9H2,1H3.
What are the key properties of 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one?
3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 441.33 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 67547244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).