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

C9H12BrN3O3S — CID 137015423

IUPAC5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-7-8(11-5-12-9(7)14)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyOLIBWELHELBVMF-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.52
Rot. Bonds2

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

5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one (PubChem CID 137015423) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
PubChem CID137015423
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-7-8(11-5-12-9(7)14)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyOLIBWELHELBVMF-UHFFFAOYSA-N
XLogP0.52
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
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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Related Compounds

5-bromo-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136955958
5-bromo-4-[(3-methylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 136957244
5-bromo-4-[(3,5-dimethylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136956825
5-bromo-4-(3-tricyclo[3.2.1.02,4]octanylamino)-1H-pyrimidin-6-one
CID 136870661
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine
CID 114072004
5-chloro-4-(cyclobutylamino)-1H-pyrimidin-6-one
CID 136975373
5-chloro-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136973650
4-(cycloheptylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956038
5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine
CID 106537654
5-bromo-4-[(2-propylcyclopropyl)amino]-1H-pyrimidin-6-one
CID 136870770
5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine
CID 61227510
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine
CID 80789953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one (CID 137015423) is 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCS(=O)(=O)CC2)c1Br.
What is the InChIKey of 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is OLIBWELHELBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c10-7-8(11-5-12-9(7)14)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 322.18 g/mol, XLogP of 0.52, 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-dioxothian-4-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137015423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).