5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione

C10H15N3O4S — CID 7253843

IUPAC5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)N2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C10H15N3O4S/c14-9-8(7-11-10(15)12-9)18(16,17)13-5-3-1-2-4-6-13/h7H,1-6H2,(H2,11,12,14,15)
InChIKeyYPSUIFLYPDAGNJ-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.37
Rot. Bonds2

About 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione

5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione (PubChem CID 7253843) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione
PubChem CID7253843
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(S(=O)(=O)N2CCCCCC2)c(=O)[nH]1
InChIInChI=1S/C10H15N3O4S/c14-9-8(7-11-10(15)12-9)18(16,17)13-5-3-1-2-4-6-13/h7H,1-6H2,(H2,11,12,14,15)
InChIKeyYPSUIFLYPDAGNJ-UHFFFAOYSA-N
XLogP-0.37
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione (CID 7253843) is 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(S(=O)(=O)N2CCCCCC2)c(=O)[nH]1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YPSUIFLYPDAGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c14-9-8(7-11-10(15)12-9)18(16,17)13-5-3-1-2-4-6-13/h7H,1-6H2,(H2,11,12,14,15).
What are the key properties of 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione?
5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 273.31 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 7253843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).