(3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H24ClN5O3 — CID 143760024

About (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 143760024) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 143760024
• Molecular Formula: C28H24ClN5O3
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.16
• IUPAC Name: (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: C=C/C(Cl)=C(\C=C)CCC1=C(C(=O)OCc2cccc(C#N)c2)C(c2c[nH]c3ncccc23)NC(=O)N1
• InChI: InChI=1S/C28H24ClN5O3/c1-3-19(22(29)4-2)10-11-23-24(27(35)37-16-18-8-5-7-17(13-18)14-30)25(34-28(36)33-23)21-15-32-26-20(21)9-6-12-31-26/h3-9,12-13,15,25H,1-2,10-11,16H2,(H,31,32)(H2,33,34,36)/b22-19-
• InChIKey: JZVAEJOHFZRDKI-QOCHGBHMSA-N
• XLogP: 5.43
• TPSA: 119.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 143760024) is (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=C/C(Cl)=C(\C=C)CCC1=C(C(=O)OCc2cccc(C#N)c2)C(c2c[nH]c3ncccc23)NC(=O)N1.

What is the InChIKey of (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JZVAEJOHFZRDKI-QOCHGBHMSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-3-19(22(29)4-2)10-11-23-24(27(35)37-16-18-8-5-7-17(13-18)14-30)25(34-28(36)33-23)21-15-32-26-20(21)9-6-12-31-26/h3-9,12-13,15,25H,1-2,10-11,16H2,(H,31,32)(H2,33,34,36)/b22-19-.

What are the key properties of (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

(3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 513.99 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyanophenyl)methyl 6-[(3E)-4-chloro-3-ethenylhexa-3,5-dienyl]-2-oxo-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143760024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).