4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine

C10H7ClN6S — CID 80843558

IUPAC4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C10H7ClN6S/c11-5-1-2-6-9(17-18-16-6)8(5)14-7-3-4-13-10(12)15-7/h1-4H,(H3,12,13,14,15)
InChIKeyYCGAFQBNOFHNLP-UHFFFAOYSA-N
MW278.73 g/mol
LogP2.46
Rot. Bonds2

About 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine

4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 80843558) has the molecular formula C10H7ClN6S and a molecular weight of 278.73 g/mol. Its IUPAC name is 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine
PubChem CID80843558
Molecular FormulaC10H7ClN6S
Molecular Weight278.73 g/mol
Exact Mass278.01
IUPAC Name4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C10H7ClN6S/c11-5-1-2-6-9(17-18-16-6)8(5)14-7-3-4-13-10(12)15-7/h1-4H,(H3,12,13,14,15)
InChIKeyYCGAFQBNOFHNLP-UHFFFAOYSA-N
XLogP2.46
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dichloro-6-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyridine-2,6-diamine
CID 102758727
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide
CID 65473602
4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine
CID 80941681
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,6-difluorobenzene-1,4-diamine
CID 65475234
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine
CID 80842096
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine
CID 65473675
5-chloro-N-(3,6-dichloro-1,2,4-triazin-5-yl)-2,1,3-benzothiadiazol-4-amine
CID 81036789
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 115507083
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-3-carbothioamide
CID 65473796
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;methane
CID 162246950
5-chloro-N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 65475497

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine (CID 80843558) is 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine is Nc1nccc(Nc2c(Cl)ccc3nsnc23)n1.
What is the InChIKey of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is YCGAFQBNOFHNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6S/c11-5-1-2-6-9(17-18-16-6)8(5)14-7-3-4-13-10(12)15-7/h1-4H,(H3,12,13,14,15).
What are the key properties of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine?
4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 278.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80843558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).