4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine

C22H26FN3O6S2 — CID 46701236

IUPAC4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C22H26FN3O6S2/c1-14-21(31-15-8-10-26(11-9-15)34(29,30)17-4-5-17)24-13-25-22(14)32-20-7-6-18(12-19(20)23)33(27,28)16-2-3-16/h6-7,12-13,15-17H,2-5,8-11H2,1H3
InChIKeyUBJXMEWFOHFQOG-UHFFFAOYSA-N
MW511.60 g/mol
LogP2.99
Rot. Bonds8

About 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine

4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine (PubChem CID 46701236) has the molecular formula C22H26FN3O6S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine.

Molecular Properties

Compound Name4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine
PubChem CID46701236
Molecular FormulaC22H26FN3O6S2
Molecular Weight511.60 g/mol
Exact Mass511.12
IUPAC Name4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C22H26FN3O6S2/c1-14-21(31-15-8-10-26(11-9-15)34(29,30)17-4-5-17)24-13-25-22(14)32-20-7-6-18(12-19(20)23)33(27,28)16-2-3-16/h6-7,12-13,15-17H,2-5,8-11H2,1H3
InChIKeyUBJXMEWFOHFQOG-UHFFFAOYSA-N
XLogP2.99
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine?
The IUPAC name of 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine (CID 46701236) is 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine.
What is the SMILES notation for 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine?
The canonical SMILES for 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine is Cc1c(Oc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine?
The InChIKey is UBJXMEWFOHFQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O6S2/c1-14-21(31-15-8-10-26(11-9-15)34(29,30)17-4-5-17)24-13-25-22(14)32-20-7-6-18(12-19(20)23)33(27,28)16-2-3-16/h6-7,12-13,15-17H,2-5,8-11H2,1H3.
What are the key properties of 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine?
4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine has a molecular weight of 511.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylsulfonyl-2-fluorophenoxy)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidine is sourced from PubChem (CID 46701236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).