4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine

C11H8ClN5S — CID 114052440

IUPAC4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C11H8ClN5S/c12-6-1-2-7-8(5-6)18-11(15-7)17-9-3-4-14-10(13)16-9/h1-5H,(H3,13,14,15,16,17)
InChIKeyGIYDJHXRUUINPV-UHFFFAOYSA-N
MW277.74 g/mol
LogP3.07
Rot. Bonds2

About 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine

4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 114052440) has the molecular formula C11H8ClN5S and a molecular weight of 277.74 g/mol. Its IUPAC name is 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
PubChem CID114052440
Molecular FormulaC11H8ClN5S
Molecular Weight277.74 g/mol
Exact Mass277.02
IUPAC Name4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2nc3ccc(Cl)cc3s2)n1
InChIInChI=1S/C11H8ClN5S/c12-6-1-2-7-8(5-6)18-11(15-7)17-9-3-4-14-10(13)16-9/h1-5H,(H3,13,14,15,16,17)
InChIKeyGIYDJHXRUUINPV-UHFFFAOYSA-N
XLogP3.07
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-amine
CID 91315344
4-N-(6-chloro-1,3-benzothiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 155518010
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
6-chloro-N-(5-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79527911
6-chloro-N-(2,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79528843
6-chloro-N-(3,4-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79527734
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
6-chloro-N-(3,6-dichloropyridazin-4-yl)-1,3-benzothiazol-2-amine
CID 166929373
N-(2-bromo-5-chlorophenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 81274899
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
CID 154931735

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine (CID 114052440) is 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine is Nc1nccc(Nc2nc3ccc(Cl)cc3s2)n1.
What is the InChIKey of 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
The InChIKey is GIYDJHXRUUINPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5S/c12-6-1-2-7-8(5-6)18-11(15-7)17-9-3-4-14-10(13)16-9/h1-5H,(H3,13,14,15,16,17).
What are the key properties of 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine?
4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 277.74 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114052440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).