8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C30H28N6O2 — CID 57386523

About 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 57386523) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 57386523
• Molecular Formula: C30H28N6O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.23
• IUPAC Name: 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1
• InChI: InChI=1S/C30H28N6O2/c1-22-7-5-16-31-26(22)21-34-19-14-30(15-20-34)27(37)35(29(38)36(30)28-32-17-6-18-33-28)25-12-10-24(11-13-25)23-8-3-2-4-9-23/h2-13,16-18H,14-15,19-21H2,1H3
• InChIKey: FIMHRJKSKVXMEB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 82.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 57386523) is 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1ncccn1.

What is the InChIKey of 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is FIMHRJKSKVXMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-22-7-5-16-31-26(22)21-34-19-14-30(15-20-34)27(37)35(29(38)36(30)28-32-17-6-18-33-28)25-12-10-24(11-13-25)23-8-3-2-4-9-23/h2-13,16-18H,14-15,19-21H2,1H3.

What are the key properties of 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 504.59 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 57386523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).