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

C10H14BrN3O3S — CID 66309372

IUPAC5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14BrN3O3S/c11-9-5-12-7-14(10(9)15)3-2-13-8-1-4-18(16,17)6-8/h5,7-8,13H,1-4,6H2
InChIKeyGSXTYYDOFFFAAU-UHFFFAOYSA-N
MW336.21 g/mol
LogP-0.22
Rot. Bonds4

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

5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one (PubChem CID 66309372) has the molecular formula C10H14BrN3O3S and a molecular weight of 336.21 g/mol. Its IUPAC name is 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
PubChem CID66309372
Molecular FormulaC10H14BrN3O3S
Molecular Weight336.21 g/mol
Exact Mass334.99
IUPAC Name5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14BrN3O3S/c11-9-5-12-7-14(10(9)15)3-2-13-8-1-4-18(16,17)6-8/h5,7-8,13H,1-4,6H2
InChIKeyGSXTYYDOFFFAAU-UHFFFAOYSA-N
XLogP-0.22
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(1,1-Dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
CID 55236656
5-Bromo-3-[2-(2-methylsulfonylethylamino)ethyl]pyrimidin-4-one
CID 66308100
5-Bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methylpyrimidin-4-one
CID 66308822
5-Bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one
CID 66309206
3-[2-[(1,1-Dioxothiolan-3-yl)amino]ethyl]-5-iodopyrimidin-4-one
CID 66310153
5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136955979
5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970864

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one (CID 66309372) is 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
The InChIKey is GSXTYYDOFFFAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3S/c11-9-5-12-7-14(10(9)15)3-2-13-8-1-4-18(16,17)6-8/h5,7-8,13H,1-4,6H2.
What are the key properties of 5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one?
5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one has a molecular weight of 336.21 g/mol, XLogP of -0.22, 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]pyrimidin-4-one is sourced from PubChem (CID 66309372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).