2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine

C11H11BrClN3S — CID 113316842

IUPAC2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine
SMILESCN(Cc1csc(Br)c1)c1nc(Cl)ccc1N
InChIInChI=1S/C11H11BrClN3S/c1-16(5-7-4-9(12)17-6-7)11-8(14)2-3-10(13)15-11/h2-4,6H,5,14H2,1H3
InChIKeyAGKPVVVOSYDBKF-UHFFFAOYSA-N
MW332.65 g/mol
LogP3.78
Rot. Bonds3

About 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine

2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine (PubChem CID 113316842) has the molecular formula C11H11BrClN3S and a molecular weight of 332.65 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine
PubChem CID113316842
Molecular FormulaC11H11BrClN3S
Molecular Weight332.65 g/mol
Exact Mass330.95
IUPAC Name2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine
SMILESCN(Cc1csc(Br)c1)c1nc(Cl)ccc1N
InChIInChI=1S/C11H11BrClN3S/c1-16(5-7-4-9(12)17-6-7)11-8(14)2-3-10(13)15-11/h2-4,6H,5,14H2,1H3
InChIKeyAGKPVVVOSYDBKF-UHFFFAOYSA-N
XLogP3.78
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-6-[(5-bromothiophen-3-yl)methyl-methylamino]pyridine-2-carboxylate
CID 114405984
2-N-benzyl-6-chloro-2-N-methylpyridine-2,3-diamine
CID 115473524
2-N-[(5-bromothiophen-3-yl)methyl]-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4,6-triamine
CID 80805230
4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80805322
1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078403
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethylpyridin-2-amine
CID 106876846
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 63083687
N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine
CID 106769091
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylpyridin-2-amine
CID 114926094
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine
CID 107541784
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
CID 63816363
N-[(5-bromothiophen-3-yl)methyl]-6-hydrazinyl-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 80994923

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine (CID 113316842) is 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine is CN(Cc1csc(Br)c1)c1nc(Cl)ccc1N.
What is the InChIKey of 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine?
The InChIKey is AGKPVVVOSYDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3S/c1-16(5-7-4-9(12)17-6-7)11-8(14)2-3-10(13)15-11/h2-4,6H,5,14H2,1H3.
What are the key properties of 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine?
2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine has a molecular weight of 332.65 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine is sourced from PubChem (CID 113316842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).