5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

C8H10BrN3O3S — CID 136955979

IUPAC5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C8H10BrN3O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3H2,(H2,10,11,12,13)
InChIKeyCBFAMIPMXPWGJZ-UHFFFAOYSA-N
MW308.16 g/mol
LogP0.13
Rot. Bonds2

About 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136955979) has the molecular formula C8H10BrN3O3S and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136955979
Molecular FormulaC8H10BrN3O3S
Molecular Weight308.16 g/mol
Exact Mass306.96
IUPAC Name5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C8H10BrN3O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3H2,(H2,10,11,12,13)
InChIKeyCBFAMIPMXPWGJZ-UHFFFAOYSA-N
XLogP0.13
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-6-methylpyrimidin-4-one
CID 66309206
5-Bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]pyrimidin-4-one
CID 66309372
5-bromo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726597
5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733803
5-bromo-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750489
5-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865941
4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136955977
4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136955980
5-bromo-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136956192
5-bromo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956238
5-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956271
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propane-1-sulfonamide
CID 136956349

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (CID 136955979) is 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCS(=O)(=O)C2)c1Br.
What is the InChIKey of 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is CBFAMIPMXPWGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O3S/c9-6-7(10-4-11-8(6)13)12-5-1-2-16(14,15)3-5/h4-5H,1-3H2,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 308.16 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136955979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).