1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine

C13H15BrN4 — CID 112754660

IUPAC1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(Nc2cnc(Br)cn2)cc1N(C)C
InChIInChI=1S/C13H15BrN4/c1-9-4-5-10(6-11(9)18(2)3)17-13-8-15-12(14)7-16-13/h4-8H,1-3H3,(H,16,17)
InChIKeyMBLANEWNGCRTMR-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.36
Rot. Bonds3

About 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine

1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine (PubChem CID 112754660) has the molecular formula C13H15BrN4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
PubChem CID112754660
Molecular FormulaC13H15BrN4
Molecular Weight307.20 g/mol
Exact Mass306.05
IUPAC Name1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(Nc2cnc(Br)cn2)cc1N(C)C
InChIInChI=1S/C13H15BrN4/c1-9-4-5-10(6-11(9)18(2)3)17-13-8-15-12(14)7-16-13/h4-8H,1-3H3,(H,16,17)
InChIKeyMBLANEWNGCRTMR-UHFFFAOYSA-N
XLogP3.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine (CID 112754660) is 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine is Cc1ccc(Nc2cnc(Br)cn2)cc1N(C)C.
What is the InChIKey of 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The InChIKey is MBLANEWNGCRTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c1-9-4-5-10(6-11(9)18(2)3)17-13-8-15-12(14)7-16-13/h4-8H,1-3H3,(H,16,17).
What are the key properties of 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine?
1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine has a molecular weight of 307.20 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromopyrazin-2-yl)-3-N,3-N,4-trimethylbenzene-1,3-diamine is sourced from PubChem (CID 112754660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).