dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate

C21H23F4N5O5 — CID 19787912

About dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate

dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (PubChem CID 19787912) has the molecular formula C21H23F4N5O5 and a molecular weight of 501.44 g/mol. Its IUPAC name is dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
• PubChem CID: 19787912
• Molecular Formula: C21H23F4N5O5
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.16
• IUPAC Name: dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)ON(C)C)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C21H23F4N5O5/c1-11(2)16(17(32)21(23,24)25)28-15(31)10-30-18(12-5-7-13(22)8-6-12)26-9-14(19(30)33)27-20(34)35-29(3)4/h5-9,11,16H,10H2,1-4H3,(H,27,34)(H,28,31)
• InChIKey: HQFBIFKWVVRPII-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?

The IUPAC name of dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate (CID 19787912) is dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate.

What is the SMILES notation for dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?

The canonical SMILES for dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)ON(C)C)c1=O)C(=O)C(F)(F)F.

What is the InChIKey of dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?

The InChIKey is HQFBIFKWVVRPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O5/c1-11(2)16(17(32)21(23,24)25)28-15(31)10-30-18(12-5-7-13(22)8-6-12)26-9-14(19(30)33)27-20(34)35-29(3)4/h5-9,11,16H,10H2,1-4H3,(H,27,34)(H,28,31).

What are the key properties of dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate?

dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate has a molecular weight of 501.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylamino N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 19787912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).