5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

C13H13BrN6O — CID 86816263

IUPAC5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(CNc2ncnc3ccc(Br)cc23)n1
InChIInChI=1S/C13H13BrN6O/c1-20(2)13-18-11(21-19-13)6-15-12-9-5-8(14)3-4-10(9)16-7-17-12/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyNRTWCJPKCOQYCX-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.45
Rot. Bonds4

About 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (PubChem CID 86816263) has the molecular formula C13H13BrN6O and a molecular weight of 349.19 g/mol. Its IUPAC name is 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
PubChem CID86816263
Molecular FormulaC13H13BrN6O
Molecular Weight349.19 g/mol
Exact Mass348.03
IUPAC Name5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN(C)c1noc(CNc2ncnc3ccc(Br)cc23)n1
InChIInChI=1S/C13H13BrN6O/c1-20(2)13-18-11(21-19-13)6-15-12-9-5-8(14)3-4-10(9)16-7-17-12/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyNRTWCJPKCOQYCX-UHFFFAOYSA-N
XLogP2.45
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (CID 86816263) is 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is CN(C)c1noc(CNc2ncnc3ccc(Br)cc23)n1.
What is the InChIKey of 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is NRTWCJPKCOQYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6O/c1-20(2)13-18-11(21-19-13)6-15-12-9-5-8(14)3-4-10(9)16-7-17-12/h3-5,7H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 349.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 86816263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).