5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one

C9H12BrN3O3S — CID 136956952

IUPAC5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCS2(=O)=O)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-7-8(12-5-13-9(7)14)11-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyDKFRBKCNLMYWBU-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.52
Rot. Bonds3

About 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956952) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956952
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCS2(=O)=O)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-7-8(12-5-13-9(7)14)11-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyDKFRBKCNLMYWBU-UHFFFAOYSA-N
XLogP0.52
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one (CID 136956952) is 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCCS2(=O)=O)c1Br.
What is the InChIKey of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is DKFRBKCNLMYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c10-7-8(12-5-13-9(7)14)11-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 322.18 g/mol, XLogP of 0.52, 3 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-2-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).