2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide

C25H31N7O5 — CID 172540558

About 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide

2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide (PubChem CID 172540558) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide
• PubChem CID: 172540558
• Molecular Formula: C25H31N7O5
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide
• SMILES: CNC(=O)CCOCCNC(=O)c1cnc(N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)nc1
• InChI: InChI=1S/C25H31N7O5/c1-26-20(33)7-13-37-14-10-27-21(34)19-15-28-23(29-16-19)31-11-8-25(9-12-31)22(35)32(24(36)30-25)17-18-5-3-2-4-6-18/h2-6,15-16H,7-14,17H2,1H3,(H,26,33)(H,27,34)(H,30,36)
• InChIKey: JCZLBOLZRKCMLM-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide?

The IUPAC name of 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide (CID 172540558) is 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide is CNC(=O)CCOCCNC(=O)c1cnc(N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)nc1.

What is the InChIKey of 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide?

The InChIKey is JCZLBOLZRKCMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-26-20(33)7-13-37-14-10-27-21(34)19-15-28-23(29-16-19)31-11-8-25(9-12-31)22(35)32(24(36)30-25)17-18-5-3-2-4-6-18/h2-6,15-16H,7-14,17H2,1H3,(H,26,33)(H,27,34)(H,30,36).

What are the key properties of 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide?

2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 172540558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).