N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide

C31H41F3N6O4Si — CID 19787911

About N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide

N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide (PubChem CID 19787911) has the molecular formula C31H41F3N6O4Si and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
• PubChem CID: 19787911
• Molecular Formula: C31H41F3N6O4Si
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.29
• IUPAC Name: N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2ccncc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C31H41F3N6O4Si/c1-20(2)25(26(31(32,33)34)44-45(6,7)30(3,4)5)39-24(41)19-40-27(22-11-9-8-10-12-22)36-18-23(28(40)42)38-29(43)37-17-21-13-15-35-16-14-21/h8-16,18,20,25-26H,17,19H2,1-7H3,(H,39,41)(H2,37,38,43)
• InChIKey: YWSHXORPQVUTIA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?

The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide (CID 19787911) is N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide.

What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?

The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)NCc2ccncc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F.

What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?

The InChIKey is YWSHXORPQVUTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N6O4Si/c1-20(2)25(26(31(32,33)34)44-45(6,7)30(3,4)5)39-24(41)19-40-27(22-11-9-8-10-12-22)36-18-23(28(40)42)38-29(43)37-17-21-13-15-35-16-14-21/h8-16,18,20,25-26H,17,19H2,1-7H3,(H,39,41)(H2,37,38,43).

What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide?

N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide has a molecular weight of 646.79 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[6-oxo-2-phenyl-5-(pyridin-4-ylmethylcarbamoylamino)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 19787911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).