ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate

C33H43ClN2O4 — CID 139530177

About ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate

ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate (PubChem CID 139530177) has the molecular formula C33H43ClN2O4 and a molecular weight of 567.17 g/mol. Its IUPAC name is ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
• PubChem CID: 139530177
• Molecular Formula: C33H43ClN2O4
• Molecular Weight: 567.17 g/mol
• Exact Mass: 566.29
• IUPAC Name: ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
• SMILES: CCOC(=O)CCN1C=C2C(CCOCc3ccccc3)CCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O
• InChI: InChI=1S/C33H43ClN2O4/c1-5-40-30(37)15-19-36-22-28-25(16-20-39-23-24-9-7-6-8-10-24)14-18-33(28,35-31(36)38)27-12-11-26(29(34)21-27)13-17-32(2,3)4/h6-12,21-22,25H,5,13-20,23H2,1-4H3,(H,35,38)
• InChIKey: PMRSIWZKOGKJPR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.17
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate?

The IUPAC name of ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate (CID 139530177) is ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate?

The canonical SMILES for ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate is CCOC(=O)CCN1C=C2C(CCOCc3ccccc3)CCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O.

What is the InChIKey of ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate?

The InChIKey is PMRSIWZKOGKJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN2O4/c1-5-40-30(37)15-19-36-22-28-25(16-20-39-23-24-9-7-6-8-10-24)14-18-33(28,35-31(36)38)27-12-11-26(29(34)21-27)13-17-32(2,3)4/h6-12,21-22,25H,5,13-20,23H2,1-4H3,(H,35,38).

What are the key properties of ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate?

ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate has a molecular weight of 567.17 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 139530177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).