tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate

C22H29F3N6O3 — CID 122507335

About tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate

tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate (PubChem CID 122507335) has the molecular formula C22H29F3N6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
• PubChem CID: 122507335
• Molecular Formula: C22H29F3N6O3
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.23
• IUPAC Name: tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate
• SMILES: Cc1cc(NCCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C22H29F3N6O3/c1-14-12-17(26-10-7-11-31(5)20(33)34-21(2,3)4)29-18(27-14)30-19(32)28-16-9-6-8-15(13-16)22(23,24)25/h6,8-9,12-13H,7,10-11H2,1-5H3,(H3,26,27,28,29,30,32)
• InChIKey: AFFKYGGJTXWTGH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate (CID 122507335) is tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate is Cc1cc(NCCCN(C)C(=O)OC(C)(C)C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate?

The InChIKey is AFFKYGGJTXWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3/c1-14-12-17(26-10-7-11-31(5)20(33)34-21(2,3)4)29-18(27-14)30-19(32)28-16-9-6-8-15(13-16)22(23,24)25/h6,8-9,12-13H,7,10-11H2,1-5H3,(H3,26,27,28,29,30,32).

What are the key properties of tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate?

tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate has a molecular weight of 482.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[3-[[6-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrimidin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 122507335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).