N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide

C16H22FN5O2S — CID 122293510

IUPACN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)Cc2ccccc2F)nc(C)n1
InChIInChI=1S/C16H22FN5O2S/c1-3-18-15-10-16(22-12(2)21-15)19-8-9-20-25(23,24)11-13-6-4-5-7-14(13)17/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21,22)
InChIKeyHWBNJIFJBKFOHR-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.89
Rot. Bonds9

About N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide

N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 122293510) has the molecular formula C16H22FN5O2S and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID122293510
Molecular FormulaC16H22FN5O2S
Molecular Weight367.45 g/mol
Exact Mass367.15
IUPAC NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)Cc2ccccc2F)nc(C)n1
InChIInChI=1S/C16H22FN5O2S/c1-3-18-15-10-16(22-12(2)21-15)19-8-9-20-25(23,24)11-13-6-4-5-7-14(13)17/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21,22)
InChIKeyHWBNJIFJBKFOHR-UHFFFAOYSA-N
XLogP1.89
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide (CID 122293510) is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide is CCNc1cc(NCCNS(=O)(=O)Cc2ccccc2F)nc(C)n1.
What is the InChIKey of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is HWBNJIFJBKFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2S/c1-3-18-15-10-16(22-12(2)21-15)19-8-9-20-25(23,24)11-13-6-4-5-7-14(13)17/h4-7,10,20H,3,8-9,11H2,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide?
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 367.45 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 122293510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).