4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile

C29H27N3O3 — CID 67548374

IUPAC4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile
SMILESCCCCCOc1c(C=Cc2nc3ccccn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC
InChIInChI=1S/C29H27N3O3/c1-3-4-7-19-35-28-23(9-8-10-25(28)34-2)16-17-24-27(22-14-12-21(20-30)13-15-22)29(33)32-18-6-5-11-26(32)31-24/h5-6,8-18H,3-4,7,19H2,1-2H3
InChIKeyNMLRAVMTQIFDMO-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.98
Rot. Bonds9

About 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile

4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile (PubChem CID 67548374) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile
PubChem CID67548374
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile
SMILESCCCCCOc1c(C=Cc2nc3ccccn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC
InChIInChI=1S/C29H27N3O3/c1-3-4-7-19-35-28-23(9-8-10-25(28)34-2)16-17-24-27(22-14-12-21(20-30)13-15-22)29(33)32-18-6-5-11-26(32)31-24/h5-6,8-18H,3-4,7,19H2,1-2H3
InChIKeyNMLRAVMTQIFDMO-UHFFFAOYSA-N
XLogP5.98
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.98
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 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile (CID 67548374) is 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile is CCCCCOc1c(C=Cc2nc3ccccn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC.
What is the InChIKey of 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?
The InChIKey is NMLRAVMTQIFDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-3-4-7-19-35-28-23(9-8-10-25(28)34-2)16-17-24-27(22-14-12-21(20-30)13-15-22)29(33)32-18-6-5-11-26(32)31-24/h5-6,8-18H,3-4,7,19H2,1-2H3.
What are the key properties of 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile?
4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile has a molecular weight of 465.55 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methoxy-2-pentoxyphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 67548374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).