5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

C8H11BrN4O2S — CID 80784885

IUPAC5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H11BrN4O2S/c9-6-3-11-8(10)13-7(6)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H3,10,11,12,13)
InChIKeyMPPOQTQHZQAGBZ-UHFFFAOYSA-N
MW307.17 g/mol
LogP0.42
Rot. Bonds2

About 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine

5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 80784885) has the molecular formula C8H11BrN4O2S and a molecular weight of 307.17 g/mol. Its IUPAC name is 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
PubChem CID80784885
Molecular FormulaC8H11BrN4O2S
Molecular Weight307.17 g/mol
Exact Mass305.98
IUPAC Name5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H11BrN4O2S/c9-6-3-11-8(10)13-7(6)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H3,10,11,12,13)
InChIKeyMPPOQTQHZQAGBZ-UHFFFAOYSA-N
XLogP0.42
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine
CID 80789953
3-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 61373712
5-bromo-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 103579980
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine
CID 80932883
5-bromo-2-N-(1,1-dioxothian-4-yl)pyridine-2,3-diamine
CID 61227510
4-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80786199
4-N-(1,1-dioxothiolan-3-yl)-2-methyl-1H-imidazole-4,5-diamine
CID 82235461
5-amino-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxylic acid
CID 114405135
3-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63922588
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine
CID 114072004

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine (CID 80784885) is 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine is Nc1ncc(Br)c(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is MPPOQTQHZQAGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O2S/c9-6-3-11-8(10)13-7(6)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H3,10,11,12,13).
What are the key properties of 5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine?
5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 307.17 g/mol, XLogP of 0.42, 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-dioxothiolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80784885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).