N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide

C18H18F9N7O2S — CID 146517387

IUPACN'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide
SMILESC=N/C(=N\N(C)C)c1ncc(S(=O)(=O)CC)c(-c2ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2C)n1
InChIInChI=1S/C18H18F9N7O2S/c1-6-37(35,36)9-7-29-13(12(28-2)32-33(3)4)31-11(9)14-30-8-10(34(14)5)15(19,20)16(21,22)17(23,24)18(25,26)27/h7-8H,2,6H2,1,3-5H3/b32-12-
InChIKeyBICPXIUXVVZMCG-ULTCEKQJSA-N
MW567.44 g/mol
LogP3.52
Rot. Bonds8

About N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide

N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide (PubChem CID 146517387) has the molecular formula C18H18F9N7O2S and a molecular weight of 567.44 g/mol. Its IUPAC name is N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide.

Molecular Properties

Compound NameN'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide
PubChem CID146517387
Molecular FormulaC18H18F9N7O2S
Molecular Weight567.44 g/mol
Exact Mass567.11
IUPAC NameN'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide
SMILESC=N/C(=N\N(C)C)c1ncc(S(=O)(=O)CC)c(-c2ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2C)n1
InChIInChI=1S/C18H18F9N7O2S/c1-6-37(35,36)9-7-29-13(12(28-2)32-33(3)4)31-11(9)14-30-8-10(34(14)5)15(19,20)16(21,22)17(23,24)18(25,26)27/h7-8H,2,6H2,1,3-5H3/b32-12-
InChIKeyBICPXIUXVVZMCG-ULTCEKQJSA-N
XLogP3.52
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide?
The IUPAC name of N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide (CID 146517387) is N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide.
What is the SMILES notation for N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide?
The canonical SMILES for N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide is C=N/C(=N\N(C)C)c1ncc(S(=O)(=O)CC)c(-c2ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2C)n1.
What is the InChIKey of N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide?
The InChIKey is BICPXIUXVVZMCG-ULTCEKQJSA-N. The full InChI is InChI=1S/C18H18F9N7O2S/c1-6-37(35,36)9-7-29-13(12(28-2)32-33(3)4)31-11(9)14-30-8-10(34(14)5)15(19,20)16(21,22)17(23,24)18(25,26)27/h7-8H,2,6H2,1,3-5H3/b32-12-.
What are the key properties of N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide?
N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide has a molecular weight of 567.44 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(dimethylamino)-5-ethylsulfonyl-N-methylidene-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidine-2-carboximidamide is sourced from PubChem (CID 146517387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).