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

C16H21F2N5O2S — CID 122293495

IUPAC1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)Cc2cc(F)ccc2F)nc(C)n1
InChIInChI=1S/C16H21F2N5O2S/c1-3-19-15-9-16(23-11(2)22-15)20-6-7-21-26(24,25)10-12-8-13(17)4-5-14(12)18/h4-5,8-9,21H,3,6-7,10H2,1-2H3,(H2,19,20,22,23)
InChIKeyCILWXVMKMUUHDE-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.03
Rot. Bonds9

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

1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 122293495) has the molecular formula C16H21F2N5O2S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID122293495
Molecular FormulaC16H21F2N5O2S
Molecular Weight385.44 g/mol
Exact Mass385.14
IUPAC Name1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
SMILESCCNc1cc(NCCNS(=O)(=O)Cc2cc(F)ccc2F)nc(C)n1
InChIInChI=1S/C16H21F2N5O2S/c1-3-19-15-9-16(23-11(2)22-15)20-6-7-21-26(24,25)10-12-8-13(17)4-5-14(12)18/h4-5,8-9,21H,3,6-7,10H2,1-2H3,(H2,19,20,22,23)
InChIKeyCILWXVMKMUUHDE-UHFFFAOYSA-N
XLogP2.03
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.03
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 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide (CID 122293495) is 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide is CCNc1cc(NCCNS(=O)(=O)Cc2cc(F)ccc2F)nc(C)n1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is CILWXVMKMUUHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O2S/c1-3-19-15-9-16(23-11(2)22-15)20-6-7-21-26(24,25)10-12-8-13(17)4-5-14(12)18/h4-5,8-9,21H,3,6-7,10H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide?
1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide has a molecular weight of 385.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122293495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).