1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione

C11H16N4O5S — CID 60703229

IUPAC1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCNC(=O)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N4O5S/c1-13-7-8(10(17)14(2)11(13)18)21(19,20)15-5-3-9(16)12-4-6-15/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyPZGPHDITHBARQR-UHFFFAOYSA-N
MW316.34 g/mol
LogP-2.41
Rot. Bonds2

About 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione (PubChem CID 60703229) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione
PubChem CID60703229
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CCNC(=O)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C11H16N4O5S/c1-13-7-8(10(17)14(2)11(13)18)21(19,20)15-5-3-9(16)12-4-6-15/h7H,3-6H2,1-2H3,(H,12,16)
InChIKeyPZGPHDITHBARQR-UHFFFAOYSA-N
XLogP-2.41
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione (CID 60703229) is 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione is Cn1cc(S(=O)(=O)N2CCNC(=O)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione?
The InChIKey is PZGPHDITHBARQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-13-7-8(10(17)14(2)11(13)18)21(19,20)15-5-3-9(16)12-4-6-15/h7H,3-6H2,1-2H3,(H,12,16).
What are the key properties of 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione has a molecular weight of 316.34 g/mol, XLogP of -2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyrimidine-2,4-dione is sourced from PubChem (CID 60703229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).