2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid

C28H33Cl2N5O5 — CID 24896556

About 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid

2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid (PubChem CID 24896556) has the molecular formula C28H33Cl2N5O5 and a molecular weight of 590.51 g/mol. Its IUPAC name is 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid
• PubChem CID: 24896556
• Molecular Formula: C28H33Cl2N5O5
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.19
• IUPAC Name: 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid
• SMILES: CC(C)(Oc1nccc(N2CCC3(CC2)C(=O)N(CC2CCC2)C(=O)N3CCc2ccc(Cl)cc2Cl)n1)C(=O)O
• InChI: InChI=1S/C28H33Cl2N5O5/c1-27(2,24(37)38)40-25-31-12-8-22(32-25)33-14-10-28(11-15-33)23(36)34(17-18-4-3-5-18)26(39)35(28)13-9-19-6-7-20(29)16-21(19)30/h6-8,12,16,18H,3-5,9-11,13-15,17H2,1-2H3,(H,37,38)
• InChIKey: QSFPACUNFDPKHC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid (CID 24896556) is 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid is CC(C)(Oc1nccc(N2CCC3(CC2)C(=O)N(CC2CCC2)C(=O)N3CCc2ccc(Cl)cc2Cl)n1)C(=O)O.

What is the InChIKey of 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid?

The InChIKey is QSFPACUNFDPKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O5/c1-27(2,24(37)38)40-25-31-12-8-22(32-25)33-14-10-28(11-15-33)23(36)34(17-18-4-3-5-18)26(39)35(28)13-9-19-6-7-20(29)16-21(19)30/h6-8,12,16,18H,3-5,9-11,13-15,17H2,1-2H3,(H,37,38).

What are the key properties of 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid?

2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid has a molecular weight of 590.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]pyrimidin-2-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 24896556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).