N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide

C18H21FN6O2S — CID 122328858

IUPACN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)Cc3ccccc3F)ncn2)c1C
InChIInChI=1S/C18H21FN6O2S/c1-13-14(2)25(12-23-13)18-9-17(21-11-22-18)20-7-8-24-28(26,27)10-15-5-3-4-6-16(15)19/h3-6,9,11-12,24H,7-8,10H2,1-2H3,(H,20,21,22)
InChIKeyZIMBPCYNIIYFOJ-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.95
Rot. Bonds8

About N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 122328858) has the molecular formula C18H21FN6O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID122328858
Molecular FormulaC18H21FN6O2S
Molecular Weight404.47 g/mol
Exact Mass404.14
IUPAC NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)Cc3ccccc3F)ncn2)c1C
InChIInChI=1S/C18H21FN6O2S/c1-13-14(2)25(12-23-13)18-9-17(21-11-22-18)20-7-8-24-28(26,27)10-15-5-3-4-6-16(15)19/h3-6,9,11-12,24H,7-8,10H2,1-2H3,(H,20,21,22)
InChIKeyZIMBPCYNIIYFOJ-UHFFFAOYSA-N
XLogP1.95
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122328843
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122328733
1-(2-fluorophenyl)-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122327732
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122328888
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122328620
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 70703791
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenoxy)propanamide
CID 122328808
1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122328631
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122293510
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122328734
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 122328885

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide (CID 122328858) is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide is Cc1ncn(-c2cc(NCCNS(=O)(=O)Cc3ccccc3F)ncn2)c1C.
What is the InChIKey of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is ZIMBPCYNIIYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2S/c1-13-14(2)25(12-23-13)18-9-17(21-11-22-18)20-7-8-24-28(26,27)10-15-5-3-4-6-16(15)19/h3-6,9,11-12,24H,7-8,10H2,1-2H3,(H,20,21,22).
What are the key properties of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 404.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 122328858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).