6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine

C14H13BrN4S — CID 61282549

IUPAC6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine
SMILESCc1ncc(CNc2c(N)cnc3ccc(Br)cc23)s1
InChIInChI=1S/C14H13BrN4S/c1-8-17-5-10(20-8)6-19-14-11-4-9(15)2-3-13(11)18-7-12(14)16/h2-5,7H,6,16H2,1H3,(H,18,19)
InChIKeyKQAUTLBSMSDEJG-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.96
Rot. Bonds3

About 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine

6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine (PubChem CID 61282549) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine
PubChem CID61282549
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine
SMILESCc1ncc(CNc2c(N)cnc3ccc(Br)cc23)s1
InChIInChI=1S/C14H13BrN4S/c1-8-17-5-10(20-8)6-19-14-11-4-9(15)2-3-13(11)18-7-12(14)16/h2-5,7H,6,16H2,1H3,(H,18,19)
InChIKeyKQAUTLBSMSDEJG-UHFFFAOYSA-N
XLogP3.96
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-4-N-[2-(dimethylamino)ethyl]quinoline-3,4-diamine
CID 43621177
6-bromo-4-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-3,4-diamine
CID 64548457
6-bromo-4-N-(2-methylbutyl)quinoline-3,4-diamine
CID 55186742
6-bromo-4-N-(2-methylsulfonylethyl)quinoline-3,4-diamine
CID 54934689
3-[(3-amino-6-bromoquinolin-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115358199
6-bromo-4-N-(2-methyl-3-methylsulfanylpropyl)quinoline-3,4-diamine
CID 63981205
1-[(3-amino-6-bromoquinolin-4-yl)amino]-4-methylpentan-2-ol
CID 107151123
6-bromo-4-N-(cyclohexylmethyl)quinoline-3,4-diamine
CID 43621310
6-bromo-4-N-(2-pyridin-4-ylethyl)quinoline-3,4-diamine
CID 60915273
2-[(3-amino-6-bromoquinolin-4-yl)amino]ethylurea
CID 83116009
5-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 82275190
2-[(3-amino-6-bromoquinolin-4-yl)amino]butan-1-ol
CID 43621318

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine (CID 61282549) is 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine is Cc1ncc(CNc2c(N)cnc3ccc(Br)cc23)s1.
What is the InChIKey of 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine?
The InChIKey is KQAUTLBSMSDEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-8-17-5-10(20-8)6-19-14-11-4-9(15)2-3-13(11)18-7-12(14)16/h2-5,7H,6,16H2,1H3,(H,18,19).
What are the key properties of 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine?
6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine has a molecular weight of 349.26 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine is sourced from PubChem (CID 61282549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).