5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine

C19H20FN5O2S — CID 174994176

IUPAC5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(CCCCF)cn1
InChIInChI=1S/C19H20FN5O2S/c1-2-28(26,27)16-13-24-19(18-21-10-5-11-22-18)25-17(16)15-8-7-14(12-23-15)6-3-4-9-20/h5,7-8,10-13H,2-4,6,9H2,1H3
InChIKeyUJXJNTCDEJMPAE-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.08
Rot. Bonds8

About 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine

5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 174994176) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID174994176
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(CCCCF)cn1
InChIInChI=1S/C19H20FN5O2S/c1-2-28(26,27)16-13-24-19(18-21-10-5-11-22-18)25-17(16)15-8-7-14(12-23-15)6-3-4-9-20/h5,7-8,10-13H,2-4,6,9H2,1H3
InChIKeyUJXJNTCDEJMPAE-UHFFFAOYSA-N
XLogP3.08
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine (CID 174994176) is 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine is CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(CCCCF)cn1.
What is the InChIKey of 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is UJXJNTCDEJMPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-2-28(26,27)16-13-24-19(18-21-10-5-11-22-18)25-17(16)15-8-7-14(12-23-15)6-3-4-9-20/h5,7-8,10-13H,2-4,6,9H2,1H3.
What are the key properties of 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 401.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 174994176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).