N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide

C13H16FN5O2S — CID 133421659

IUPACN-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide
SMILESCCc1ncnc(NCCNS(=O)(=O)c2cccnc2)c1F
InChIInChI=1S/C13H16FN5O2S/c1-2-11-12(14)13(18-9-17-11)16-6-7-19-22(20,21)10-4-3-5-15-8-10/h3-5,8-9,19H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyUBEONUGRIJWNEU-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.96
Rot. Bonds7

About N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide

N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide (PubChem CID 133421659) has the molecular formula C13H16FN5O2S and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide
PubChem CID133421659
Molecular FormulaC13H16FN5O2S
Molecular Weight325.37 g/mol
Exact Mass325.10
IUPAC NameN-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide
SMILESCCc1ncnc(NCCNS(=O)(=O)c2cccnc2)c1F
InChIInChI=1S/C13H16FN5O2S/c1-2-11-12(14)13(18-9-17-11)16-6-7-19-22(20,21)10-4-3-5-15-8-10/h3-5,8-9,19H,2,6-7H2,1H3,(H,16,17,18)
InChIKeyUBEONUGRIJWNEU-UHFFFAOYSA-N
XLogP0.96
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
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-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide (CID 133421659) is N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide is CCc1ncnc(NCCNS(=O)(=O)c2cccnc2)c1F.
What is the InChIKey of N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide?
The InChIKey is UBEONUGRIJWNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O2S/c1-2-11-12(14)13(18-9-17-11)16-6-7-19-22(20,21)10-4-3-5-15-8-10/h3-5,8-9,19H,2,6-7H2,1H3,(H,16,17,18).
What are the key properties of N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide?
N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide has a molecular weight of 325.37 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 133421659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).