5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one

C11H16BrN3O3S — CID 66309206

IUPAC5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNC2CCS(=O)(=O)C2)c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3S/c1-8-10(12)11(16)15(7-14-8)4-3-13-9-2-5-19(17,18)6-9/h7,9,13H,2-6H2,1H3
InChIKeyITQPFYBYFOCWHK-UHFFFAOYSA-N
MW350.24 g/mol
LogP0.09
Rot. Bonds4

About 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one (PubChem CID 66309206) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one
PubChem CID66309206
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNC2CCS(=O)(=O)C2)c(=O)c1Br
InChIInChI=1S/C11H16BrN3O3S/c1-8-10(12)11(16)15(7-14-8)4-3-13-9-2-5-19(17,18)6-9/h7,9,13H,2-6H2,1H3
InChIKeyITQPFYBYFOCWHK-UHFFFAOYSA-N
XLogP0.09
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one (CID 66309206) is 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one is Cc1ncn(CCNC2CCS(=O)(=O)C2)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one?
The InChIKey is ITQPFYBYFOCWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-8-10(12)11(16)15(7-14-8)4-3-13-9-2-5-19(17,18)6-9/h7,9,13H,2-6H2,1H3.
What are the key properties of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one has a molecular weight of 350.24 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).