7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one

C15H24N2O3S — CID 58144799

IUPAC7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1
InChIInChI=1S/C15H24N2O3S/c1-15(2,3)21(19,20)11-6-4-5-8-13(18)12-14-16-9-7-10-17-14/h7,9-10H,4-6,8,11-12H2,1-3H3
InChIKeyDNWOGNJEHJIWIR-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.36
Rot. Bonds8

About 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one

7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one (PubChem CID 58144799) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one
PubChem CID58144799
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1
InChIInChI=1S/C15H24N2O3S/c1-15(2,3)21(19,20)11-6-4-5-8-13(18)12-14-16-9-7-10-17-14/h7,9-10H,4-6,8,11-12H2,1-3H3
InChIKeyDNWOGNJEHJIWIR-UHFFFAOYSA-N
XLogP2.36
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one (CID 58144799) is 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ncccn1.
What is the InChIKey of 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
The InChIKey is DNWOGNJEHJIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-15(2,3)21(19,20)11-6-4-5-8-13(18)12-14-16-9-7-10-17-14/h7,9-10H,4-6,8,11-12H2,1-3H3.
What are the key properties of 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one?
7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one has a molecular weight of 312.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one is sourced from PubChem (CID 58144799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).