5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine

C9H13BrN4O2S — CID 80789953

IUPAC5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H13BrN4O2S/c10-7-5-12-9(11)14-8(7)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H3,11,12,13,14)
InChIKeyXXUDEJVSTQKTIY-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.81
Rot. Bonds2

About 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine

5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine (PubChem CID 80789953) has the molecular formula C9H13BrN4O2S and a molecular weight of 321.20 g/mol. Its IUPAC name is 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine
PubChem CID80789953
Molecular FormulaC9H13BrN4O2S
Molecular Weight321.20 g/mol
Exact Mass319.99
IUPAC Name5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H13BrN4O2S/c10-7-5-12-9(11)14-8(7)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H3,11,12,13,14)
InChIKeyXXUDEJVSTQKTIY-UHFFFAOYSA-N
XLogP0.81
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 80784885
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-4,6-diamine
CID 114072004
3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine
CID 105366729
N-(1,1-dioxothian-4-yl)-2-hydrazinyl-5-methylpyrimidin-4-amine
CID 80898941
5-bromo-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4-diamine
CID 80853659
5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine
CID 106537654
5-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-amine
CID 80792235
5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 137015423
2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine
CID 79080718
N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80898843
5-chloro-4-N-(1,1-dioxothian-4-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80789758

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine (CID 80789953) is 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine is Nc1ncc(Br)c(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XXUDEJVSTQKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2S/c10-7-5-12-9(11)14-8(7)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H3,11,12,13,14).
What are the key properties of 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine?
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine has a molecular weight of 321.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80789953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).