N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide

C27H31ClN6O3Si — CID 59140540

About N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide (PubChem CID 59140540) has the molecular formula C27H31ClN6O3Si and a molecular weight of 551.12 g/mol. Its IUPAC name is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide
• PubChem CID: 59140540
• Molecular Formula: C27H31ClN6O3Si
• Molecular Weight: 551.12 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide
• SMILES: [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2nccnc2NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H31ClN6O3Si/c1-27(2,3)38(5,6)37-18-17-34(29-4)22-13-11-21(12-14-22)32-26(36)23-24(31-16-15-30-23)33-25(35)19-7-9-20(28)10-8-19/h7-16H,17-18H2,1-3,5-6H3,(H,32,36)(H,31,33,35)
• InChIKey: XINZLXCGSPZNHL-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 100.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide?

The IUPAC name of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide (CID 59140540) is N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide is [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2nccnc2NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide?

The InChIKey is XINZLXCGSPZNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3Si/c1-27(2,3)38(5,6)37-18-17-34(29-4)22-13-11-21(12-14-22)32-26(36)23-24(31-16-15-30-23)33-25(35)19-7-9-20(28)10-8-19/h7-16H,17-18H2,1-3,5-6H3,(H,32,36)(H,31,33,35).

What are the key properties of N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide?

N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide has a molecular weight of 551.12 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 59140540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).