ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

C26H32N2O3S — CID 57120021

About ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate

ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (PubChem CID 57120021) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• PubChem CID: 57120021
• Molecular Formula: C26H32N2O3S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.21
• IUPAC Name: ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
• SMILES: CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2SCC)OCCC3(C)C)cn1
• InChI: InChI=1S/C26H32N2O3S/c1-5-30-25(29)10-8-7-9-24-27-17-19(18-28-24)11-12-20-15-21-22(16-23(20)32-6-2)31-14-13-26(21,3)4/h15-18H,5-10,13-14H2,1-4H3
• InChIKey: PTPQNFAPUWIUDN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The IUPAC name of ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate (CID 57120021) is ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate.

What is the SMILES notation for ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The canonical SMILES for ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1ncc(C#Cc2cc3c(cc2SCC)OCCC3(C)C)cn1.

What is the InChIKey of ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

The InChIKey is PTPQNFAPUWIUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-5-30-25(29)10-8-7-9-24-27-17-19(18-28-24)11-12-20-15-21-22(16-23(20)32-6-2)31-14-13-26(21,3)4/h15-18H,5-10,13-14H2,1-4H3.

What are the key properties of ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate?

ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate has a molecular weight of 452.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 57120021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).