4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline

C28H22N6O — CID 154603488

About 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline

4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline (PubChem CID 154603488) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline.

Molecular Properties

• Compound Name: 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline
• PubChem CID: 154603488
• Molecular Formula: C28H22N6O
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.19
• IUPAC Name: 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline
• SMILES: COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccnc5ccccc45)n3)n1)C2
• InChI: InChI=1S/C28H22N6O/c1-35-23-9-7-20-17-34(18-21(20)16-23)28-31-15-12-26(33-28)27-30-14-11-22(32-27)8-6-19-10-13-29-25-5-3-2-4-24(19)25/h2-16H,17-18H2,1H3/b8-6+
• InChIKey: ALSGYBHUPZVCRW-SOFGYWHQSA-N
• XLogP: 5.18
• TPSA: 76.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline?

The IUPAC name of 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline (CID 154603488) is 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline.

What is the SMILES notation for 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline?

The canonical SMILES for 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline is COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccnc5ccccc45)n3)n1)C2.

What is the InChIKey of 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline?

The InChIKey is ALSGYBHUPZVCRW-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H22N6O/c1-35-23-9-7-20-17-34(18-21(20)16-23)28-31-15-12-26(33-28)27-30-14-11-22(32-27)8-6-19-10-13-29-25-5-3-2-4-24(19)25/h2-16H,17-18H2,1H3/b8-6+.

What are the key properties of 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline?

4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline has a molecular weight of 458.53 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline is sourced from PubChem (CID 154603488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).