6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine

C12H12BrN3O2S — CID 154763470

IUPAC6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine
SMILESO=S1(=O)CC(CNc2ncnc3ccc(Br)cc23)C1
InChIInChI=1S/C12H12BrN3O2S/c13-9-1-2-11-10(3-9)12(16-7-15-11)14-4-8-5-19(17,18)6-8/h1-3,7-8H,4-6H2,(H,14,15,16)
InChIKeyIRUOUOUOBTXZCP-UHFFFAOYSA-N
MW342.22 g/mol
LogP1.85
Rot. Bonds3

About 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine

6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine (PubChem CID 154763470) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine
PubChem CID154763470
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine
SMILESO=S1(=O)CC(CNc2ncnc3ccc(Br)cc23)C1
InChIInChI=1S/C12H12BrN3O2S/c13-9-1-2-11-10(3-9)12(16-7-15-11)14-4-8-5-19(17,18)6-8/h1-3,7-8H,4-6H2,(H,14,15,16)
InChIKeyIRUOUOUOBTXZCP-UHFFFAOYSA-N
XLogP1.85
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine
CID 64588908
6-bromo-N-[(1-phenylpyrrolidin-3-yl)methyl]quinazolin-4-amine
CID 87021035
6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
CID 133348873
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
6-bromo-N-[2-(cyclopropylmethoxy)ethyl]quinazolin-4-amine
CID 86900440
6-bromo-N-[(2-phenyloxolan-3-yl)methyl]quinazolin-4-amine
CID 133353341
6-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]quinazolin-4-amine
CID 133459268
6-bromo-N-(2-methyl-2-methylsulfanylpropyl)quinazolin-4-amine
CID 133327454
6-bromo-N-(3-cyclopentyloxypropyl)quinazolin-4-amine
CID 86873464
N-(6-bromoquinazolin-4-yl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 133277817
6-bromo-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 21002502
3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine (CID 154763470) is 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine is O=S1(=O)CC(CNc2ncnc3ccc(Br)cc23)C1.
What is the InChIKey of 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine?
The InChIKey is IRUOUOUOBTXZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c13-9-1-2-11-10(3-9)12(16-7-15-11)14-4-8-5-19(17,18)6-8/h1-3,7-8H,4-6H2,(H,14,15,16).
What are the key properties of 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine?
6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine has a molecular weight of 342.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 154763470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).