5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine

C19H25FN4O3S — CID 58493776

IUPAC5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine
SMILESCc1nc(OCCCC2CCN(c3ncc(F)cn3)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C19H25FN4O3S/c1-14-17(28(2,25)26)5-6-18(23-14)27-11-3-4-15-7-9-24(10-8-15)19-21-12-16(20)13-22-19/h5-6,12-13,15H,3-4,7-11H2,1-2H3
InChIKeyULUJLZZYBGEJHW-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.80
Rot. Bonds7

About 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine

5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine (PubChem CID 58493776) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine
PubChem CID58493776
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine
SMILESCc1nc(OCCCC2CCN(c3ncc(F)cn3)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C19H25FN4O3S/c1-14-17(28(2,25)26)5-6-18(23-14)27-11-3-4-15-7-9-24(10-8-15)19-21-12-16(20)13-22-19/h5-6,12-13,15H,3-4,7-11H2,1-2H3
InChIKeyULUJLZZYBGEJHW-UHFFFAOYSA-N
XLogP2.80
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.80
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-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine (CID 58493776) is 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine is Cc1nc(OCCCC2CCN(c3ncc(F)cn3)CC2)ccc1S(C)(=O)=O.
What is the InChIKey of 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine?
The InChIKey is ULUJLZZYBGEJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-14-17(28(2,25)26)5-6-18(23-14)27-11-3-4-15-7-9-24(10-8-15)19-21-12-16(20)13-22-19/h5-6,12-13,15H,3-4,7-11H2,1-2H3.
What are the key properties of 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine?
5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine has a molecular weight of 408.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 58493776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).