5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine

C25H44N4O3S — CID 126694335

IUPAC5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine
SMILESCCCS(=O)(=O)N1CCC(COCCCC2CCN(c3ncc(CC(C)C)cn3)CC2)CC1
InChIInChI=1S/C25H44N4O3S/c1-4-16-33(30,31)29-13-9-23(10-14-29)20-32-15-5-6-22-7-11-28(12-8-22)25-26-18-24(19-27-25)17-21(2)3/h18-19,21-23H,4-17,20H2,1-3H3
InChIKeyVNWUQJJCCYPFMF-UHFFFAOYSA-N
MW480.72 g/mol
LogP4.14
Rot. Bonds12

About 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine

5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine (PubChem CID 126694335) has the molecular formula C25H44N4O3S and a molecular weight of 480.72 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine
PubChem CID126694335
Molecular FormulaC25H44N4O3S
Molecular Weight480.72 g/mol
Exact Mass480.31
IUPAC Name5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine
SMILESCCCS(=O)(=O)N1CCC(COCCCC2CCN(c3ncc(CC(C)C)cn3)CC2)CC1
InChIInChI=1S/C25H44N4O3S/c1-4-16-33(30,31)29-13-9-23(10-14-29)20-32-15-5-6-22-7-11-28(12-8-22)25-26-18-24(19-27-25)17-21(2)3/h18-19,21-23H,4-17,20H2,1-3H3
InChIKeyVNWUQJJCCYPFMF-UHFFFAOYSA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.72
LogP ≤ 54.14
H-Bond Donors ≤ 50
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 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine (CID 126694335) is 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine is CCCS(=O)(=O)N1CCC(COCCCC2CCN(c3ncc(CC(C)C)cn3)CC2)CC1.
What is the InChIKey of 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine?
The InChIKey is VNWUQJJCCYPFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O3S/c1-4-16-33(30,31)29-13-9-23(10-14-29)20-32-15-5-6-22-7-11-28(12-8-22)25-26-18-24(19-27-25)17-21(2)3/h18-19,21-23H,4-17,20H2,1-3H3.
What are the key properties of 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine?
5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine has a molecular weight of 480.72 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 126694335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).