5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine

C9H13BrN4O2S — CID 114072004

IUPAC5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C9H13BrN4O2S/c10-7-8(11)12-5-13-9(7)14-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H3,11,12,13,14)
InChIKeyOQFVGGCERMEYGA-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.81
Rot. Bonds2

About 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine

5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine (PubChem CID 114072004) 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-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine
PubChem CID114072004
Molecular FormulaC9H13BrN4O2S
Molecular Weight321.20 g/mol
Exact Mass319.99
IUPAC Name5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C9H13BrN4O2S/c10-7-8(11)12-5-13-9(7)14-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H3,11,12,13,14)
InChIKeyOQFVGGCERMEYGA-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

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Related Compounds

5-bromo-4-N-(4-ethylcyclohexyl)pyrimidine-4,6-diamine
CID 114072068
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine
CID 80789953
5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine
CID 61227510
5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 137015423
N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80898843
4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
CID 80789952
4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80790126
5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine
CID 106537654
3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine
CID 105366729
5-bromo-4-N-(2,3-dimethylcyclohexyl)pyrimidine-4,6-diamine
CID 114071933
[2-[(6-amino-5-bromopyrimidin-4-yl)amino]cyclohexyl]methanol
CID 114179877
5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 80784885

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine (CID 114072004) is 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine is Nc1ncnc(NC2CCS(=O)(=O)CC2)c1Br.
What is the InChIKey of 5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine?
The InChIKey is OQFVGGCERMEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2S/c10-7-8(11)12-5-13-9(7)14-6-1-3-17(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-4,6-diamine?
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-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-4,6-diamine is sourced from PubChem (CID 114072004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).