2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide

C36H36Cl2F2N6O3 — CID 160979887

About 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide

2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide (PubChem CID 160979887) has the molecular formula C36H36Cl2F2N6O3 and a molecular weight of 709.63 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
• PubChem CID: 160979887
• Molecular Formula: C36H36Cl2F2N6O3
• Molecular Weight: 709.63 g/mol
• Exact Mass: 708.22
• IUPAC Name: 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
• SMILES: NCC(=O)c1cnc(CC2(c3ccc(Cl)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(Cl)cc3)CCC2)nc1
• InChI: InChI=1S/C19H18ClF2N3O2.C17H18ClN3O/c20-14-4-2-13(3-5-14)19(6-1-7-19)8-16-23-9-12(10-24-16)15(26)11-25-18(27)17(21)22;18-14-4-2-13(3-5-14)17(6-1-7-17)8-16-20-10-12(11-21-16)15(22)9-19/h2-5,9-10,17H,1,6-8,11H2,(H,25,27);2-5,10-11H,1,6-9,19H2
• InChIKey: SZJICOZDMJPYRE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 140.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.63
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

The IUPAC name of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide (CID 160979887) is 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

The canonical SMILES for 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide is NCC(=O)c1cnc(CC2(c3ccc(Cl)cc3)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(Cl)cc3)CCC2)nc1.

What is the InChIKey of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

The InChIKey is SZJICOZDMJPYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2.C17H18ClN3O/c20-14-4-2-13(3-5-14)19(6-1-7-19)8-16-23-9-12(10-24-16)15(26)11-25-18(27)17(21)22;18-14-4-2-13(3-5-14)17(6-1-7-17)8-16-20-10-12(11-21-16)15(22)9-19/h2-5,9-10,17H,1,6-8,11H2,(H,25,27);2-5,10-11H,1,6-9,19H2.

What are the key properties of 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide has a molecular weight of 709.63 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(4-chlorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 160979887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).