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

C25H34Cl2N2O4 — CID 146780715

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

chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate (PubChem CID 146780715) has the molecular formula C25H34Cl2N2O4 and a molecular weight of 497.46 g/mol. Its IUPAC name is chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate.

Molecular Properties

• Compound Name: chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
• PubChem CID: 146780715
• Molecular Formula: C25H34Cl2N2O4
• Molecular Weight: 497.46 g/mol
• Exact Mass: 496.19
• IUPAC Name: chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
• SMILES: CC(C)(C)CCc1ccc(C23CCC(CCO)C2=CN(CCC(=O)OCCl)C(=O)N3)cc1Cl
• InChI: InChI=1S/C25H34Cl2N2O4/c1-24(2,3)10-6-18-4-5-19(14-21(18)27)25-11-7-17(9-13-30)20(25)15-29(23(32)28-25)12-8-22(31)33-16-26/h4-5,14-15,17,30H,6-13,16H2,1-3H3,(H,28,32)
• InChIKey: RTPPKRFPDZNKBU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate (CID 146780715) is chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate.

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

The canonical SMILES for chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate is CC(C)(C)CCc1ccc(C23CCC(CCO)C2=CN(CCC(=O)OCCl)C(=O)N3)cc1Cl.

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

The InChIKey is RTPPKRFPDZNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N2O4/c1-24(2,3)10-6-18-4-5-19(14-21(18)27)25-11-7-17(9-13-30)20(25)15-29(23(32)28-25)12-8-22(31)33-16-26/h4-5,14-15,17,30H,6-13,16H2,1-3H3,(H,28,32).

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

chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate has a molecular weight of 497.46 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 146780715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).