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

C18H20F2N6O2S — CID 122328843

IUPAC1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)Cc3cc(F)ccc3F)ncn2)c1C
InChIInChI=1S/C18H20F2N6O2S/c1-12-13(2)26(11-24-12)18-8-17(22-10-23-18)21-5-6-25-29(27,28)9-14-7-15(19)3-4-16(14)20/h3-4,7-8,10-11,25H,5-6,9H2,1-2H3,(H,21,22,23)
InChIKeyKZTMQZCFNQVGTB-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.09
Rot. Bonds8

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

1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 122328843) has the molecular formula C18H20F2N6O2S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID122328843
Molecular FormulaC18H20F2N6O2S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCc1ncn(-c2cc(NCCNS(=O)(=O)Cc3cc(F)ccc3F)ncn2)c1C
InChIInChI=1S/C18H20F2N6O2S/c1-12-13(2)26(11-24-12)18-8-17(22-10-23-18)21-5-6-25-29(27,28)9-14-7-15(19)3-4-16(14)20/h3-4,7-8,10-11,25H,5-6,9H2,1-2H3,(H,21,22,23)
InChIKeyKZTMQZCFNQVGTB-UHFFFAOYSA-N
XLogP2.09
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.09
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

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
CID 122328858
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-methoxybenzenesulfonamide
CID 122328888
1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328643
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-fluorophenyl)acetamide
CID 122328733
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122328631
1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122293495
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122328620
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56919908
1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314431
4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328610
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 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 122328843) is 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide is Cc1ncn(-c2cc(NCCNS(=O)(=O)Cc3cc(F)ccc3F)ncn2)c1C.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is KZTMQZCFNQVGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2S/c1-12-13(2)26(11-24-12)18-8-17(22-10-23-18)21-5-6-25-29(27,28)9-14-7-15(19)3-4-16(14)20/h3-4,7-8,10-11,25H,5-6,9H2,1-2H3,(H,21,22,23).
What are the key properties of 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide?
1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122328843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).