2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)

C28H28Cl2F6N12O — CID 160835366

About 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)

2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine) (PubChem CID 160835366) has the molecular formula C28H28Cl2F6N12O and a molecular weight of 733.51 g/mol. Its IUPAC name is 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine).

Molecular Properties

• Compound Name: 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
• PubChem CID: 160835366
• Molecular Formula: C28H28Cl2F6N12O
• Molecular Weight: 733.51 g/mol
• Exact Mass: 732.18
• IUPAC Name: 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
• SMILES: Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.O=C(Cl)CCl
• InChI: InChI=1S/2C13H13F3N6.C2H2Cl2O/c2*14-13(15,16)9-2-4-22(7-9)12-19-5-8(6-20-12)11-18-3-1-10(17)21-11;3-1-2(4)5/h2*1,3,5-6,9H,2,4,7H2,(H2,17,18,21);1H2
• InChIKey: SHIONMNBETUOCX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 178.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)?

The IUPAC name of 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine) (CID 160835366) is 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine).

What is the SMILES notation for 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)?

The canonical SMILES for 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine) is Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.O=C(Cl)CCl.

What is the InChIKey of 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)?

The InChIKey is SHIONMNBETUOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13F3N6.C2H2Cl2O/c2*14-13(15,16)9-2-4-22(7-9)12-19-5-8(6-20-12)11-18-3-1-10(17)21-11;3-1-2(4)5/h2*1,3,5-6,9H,2,4,7H2,(H2,17,18,21);1H2.

What are the key properties of 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)?

2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine) has a molecular weight of 733.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine) is sourced from PubChem (CID 160835366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).