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

C28H28Cl2F6N12O — CID 160835366

IUPAC2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
SMILESNc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.O=C(Cl)CCl
InChIInChI=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
InChIKeySHIONMNBETUOCX-UHFFFAOYSA-N
MW733.51 g/mol
LogP4.80
Rot. Bonds5

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 Name2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
PubChem CID160835366
Molecular FormulaC28H28Cl2F6N12O
Molecular Weight733.51 g/mol
Exact Mass732.18
IUPAC Name2-chloroacetyl chloride;bis(2-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-amine)
SMILESNc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.Nc1ccnc(-c2cnc(N3CCC(C(F)(F)F)C3)nc2)n1.O=C(Cl)CCl
InChIInChI=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
InChIKeySHIONMNBETUOCX-UHFFFAOYSA-N
XLogP4.80
TPSA178.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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).