4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid

C20H25N3O8S — CID 87487791

IUPAC4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid
SMILESCc1c(Oc2ccc(S(=O)(=O)O)cc2)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C20H25N3O8S/c1-13(2)28-20(24)31-23-10-8-16(9-11-23)30-19-14(3)18(21-12-22-19)29-15-4-6-17(7-5-15)32(25,26)27/h4-7,12-13,16H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyFCPZMUDIQPTSKB-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.14
Rot. Bonds7

About 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid

4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid (PubChem CID 87487791) has the molecular formula C20H25N3O8S and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid
PubChem CID87487791
Molecular FormulaC20H25N3O8S
Molecular Weight467.50 g/mol
Exact Mass467.14
IUPAC Name4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid
SMILESCc1c(Oc2ccc(S(=O)(=O)O)cc2)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C20H25N3O8S/c1-13(2)28-20(24)31-23-10-8-16(9-11-23)30-19-14(3)18(21-12-22-19)29-15-4-6-17(7-5-15)32(25,26)27/h4-7,12-13,16H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyFCPZMUDIQPTSKB-UHFFFAOYSA-N
XLogP3.14
TPSA137.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid?
The IUPAC name of 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid (CID 87487791) is 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid is Cc1c(Oc2ccc(S(=O)(=O)O)cc2)ncnc1OC1CCN(OC(=O)OC(C)C)CC1.
What is the InChIKey of 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid?
The InChIKey is FCPZMUDIQPTSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O8S/c1-13(2)28-20(24)31-23-10-8-16(9-11-23)30-19-14(3)18(21-12-22-19)29-15-4-6-17(7-5-15)32(25,26)27/h4-7,12-13,16H,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid?
4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid has a molecular weight of 467.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid is sourced from PubChem (CID 87487791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).