2-(7-tert-butylsulfonylheptyl)pyrimidine

C15H26N2O2S — CID 59545647

IUPAC2-(7-tert-butylsulfonylheptyl)pyrimidine
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ncccn1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)20(18,19)13-8-6-4-5-7-10-14-16-11-9-12-17-14/h9,11-12H,4-8,10,13H2,1-3H3
InChIKeyUAHVIBPFHQRKFE-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.18
Rot. Bonds8

About 2-(7-tert-butylsulfonylheptyl)pyrimidine

2-(7-tert-butylsulfonylheptyl)pyrimidine (PubChem CID 59545647) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-(7-tert-butylsulfonylheptyl)pyrimidine.

Molecular Properties

Compound Name2-(7-tert-butylsulfonylheptyl)pyrimidine
PubChem CID59545647
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-(7-tert-butylsulfonylheptyl)pyrimidine
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ncccn1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)20(18,19)13-8-6-4-5-7-10-14-16-11-9-12-17-14/h9,11-12H,4-8,10,13H2,1-3H3
InChIKeyUAHVIBPFHQRKFE-UHFFFAOYSA-N
XLogP3.18
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(7-tert-butylsulfonylheptyl)pyrimidine?
The IUPAC name of 2-(7-tert-butylsulfonylheptyl)pyrimidine (CID 59545647) is 2-(7-tert-butylsulfonylheptyl)pyrimidine.
What is the SMILES notation for 2-(7-tert-butylsulfonylheptyl)pyrimidine?
The canonical SMILES for 2-(7-tert-butylsulfonylheptyl)pyrimidine is CC(C)(C)S(=O)(=O)CCCCCCCc1ncccn1.
What is the InChIKey of 2-(7-tert-butylsulfonylheptyl)pyrimidine?
The InChIKey is UAHVIBPFHQRKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-15(2,3)20(18,19)13-8-6-4-5-7-10-14-16-11-9-12-17-14/h9,11-12H,4-8,10,13H2,1-3H3.
What are the key properties of 2-(7-tert-butylsulfonylheptyl)pyrimidine?
2-(7-tert-butylsulfonylheptyl)pyrimidine has a molecular weight of 298.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butylsulfonylheptyl)pyrimidine is sourced from PubChem (CID 59545647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).