1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine

C17H15F7IN9OS — CID 146516985

IUPAC1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine
SMILES[H]N=S(=O)(CC)c1cnc(-c2ncccn2)nc1-c1nnc(C(F)(F)C(N)(F)C(F)(F)C(F)(F)I)n1C
InChIInChI=1S/C17H15F7IN9OS/c1-3-36(27,35)8-7-30-11(10-28-5-4-6-29-10)31-9(8)12-32-33-13(34(12)2)14(18,19)16(22,26)15(20,21)17(23,24)25/h4-7,27H,3,26H2,1-2H3
InChIKeyKAJZKVHWKXOKCS-UHFFFAOYSA-N
MW653.33 g/mol
LogP3.53
Rot. Bonds8

About 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine

1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine (PubChem CID 146516985) has the molecular formula C17H15F7IN9OS and a molecular weight of 653.33 g/mol. Its IUPAC name is 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine.

Molecular Properties

Compound Name1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine
PubChem CID146516985
Molecular FormulaC17H15F7IN9OS
Molecular Weight653.33 g/mol
Exact Mass653.01
IUPAC Name1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine
SMILES[H]N=S(=O)(CC)c1cnc(-c2ncccn2)nc1-c1nnc(C(F)(F)C(N)(F)C(F)(F)C(F)(F)I)n1C
InChIInChI=1S/C17H15F7IN9OS/c1-3-36(27,35)8-7-30-11(10-28-5-4-6-29-10)31-9(8)12-32-33-13(34(12)2)14(18,19)16(22,26)15(20,21)17(23,24)25/h4-7,27H,3,26H2,1-2H3
InChIKeyKAJZKVHWKXOKCS-UHFFFAOYSA-N
XLogP3.53
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.33
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine?
The IUPAC name of 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine (CID 146516985) is 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine.
What is the SMILES notation for 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine?
The canonical SMILES for 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine is [H]N=S(=O)(CC)c1cnc(-c2ncccn2)nc1-c1nnc(C(F)(F)C(N)(F)C(F)(F)C(F)(F)I)n1C.
What is the InChIKey of 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine?
The InChIKey is KAJZKVHWKXOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F7IN9OS/c1-3-36(27,35)8-7-30-11(10-28-5-4-6-29-10)31-9(8)12-32-33-13(34(12)2)14(18,19)16(22,26)15(20,21)17(23,24)25/h4-7,27H,3,26H2,1-2H3.
What are the key properties of 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine?
1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine has a molecular weight of 653.33 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(ethylsulfonimidoyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-1,1,2,3,3,4,4-heptafluoro-4-iodobutan-2-amine is sourced from PubChem (CID 146516985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).