ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate

C29H32N6O4S — CID 177247793

About ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate

ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate (PubChem CID 177247793) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate
• PubChem CID: 177247793
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(NC23CC(C#N)(C2)C3)nc(Oc2c(C)cc(/C=C/C#N)cc2C)c1/C=N/[S@@](=O)C(C)(C)C
• InChI: InChI=1S/C29H32N6O4S/c1-7-38-25(36)22-21(13-32-40(37)27(4,5)6)24(34-26(33-22)35-29-14-28(15-29,16-29)17-31)39-23-18(2)11-20(9-8-10-30)12-19(23)3/h8-9,11-13H,7,14-16H2,1-6H3,(H,33,34,35)/b9-8+,32-13+/t28?,29?,40-/m0/s1
• InChIKey: NVGGAPWQTIULSL-LKBJHMDRSA-N
• XLogP: 5.34
• TPSA: 150.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

The IUPAC name of ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate (CID 177247793) is ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC23CC(C#N)(C2)C3)nc(Oc2c(C)cc(/C=C/C#N)cc2C)c1/C=N/[S@@](=O)C(C)(C)C.

What is the InChIKey of ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

The InChIKey is NVGGAPWQTIULSL-LKBJHMDRSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-7-38-25(36)22-21(13-32-40(37)27(4,5)6)24(34-26(33-22)35-29-14-28(15-29,16-29)17-31)39-23-18(2)11-20(9-8-10-30)12-19(23)3/h8-9,11-13H,7,14-16H2,1-6H3,(H,33,34,35)/b9-8+,32-13+/t28?,29?,40-/m0/s1.

What are the key properties of ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate?

ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidine-4-carboxylate is sourced from PubChem (CID 177247793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).