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

C9H12BrN3O3S — CID 136970864

IUPAC5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12BrN3O3S/c1-13(6-2-3-17(15,16)4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyKMLQYHPCCHSMCN-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.16
Rot. Bonds2

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

5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one (PubChem CID 136970864) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
PubChem CID136970864
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12BrN3O3S/c1-13(6-2-3-17(15,16)4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyKMLQYHPCCHSMCN-UHFFFAOYSA-N
XLogP0.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136970865
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 63874579
5-bromo-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970733
5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile
CID 84608768
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-3-amine
CID 104531579
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
4-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136977712
5-iodo-4-[methyl-(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136970668
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
CID 91961798
5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970851

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one (CID 136970864) is 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one?
The InChIKey is KMLQYHPCCHSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c1-13(6-2-3-17(15,16)4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one has a molecular weight of 322.18 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 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)-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).