4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine

C12H11ClN6S — CID 80941681

IUPAC4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C12H11ClN6S/c1-2-9-15-8(14)5-10(16-9)17-11-6(13)3-4-7-12(11)19-20-18-7/h3-5H,2H2,1H3,(H3,14,15,16,17)
InChIKeyUGZIKCYGXZMMSV-UHFFFAOYSA-N
MW306.78 g/mol
LogP3.02
Rot. Bonds3

About 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine

4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine (PubChem CID 80941681) has the molecular formula C12H11ClN6S and a molecular weight of 306.78 g/mol. Its IUPAC name is 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine
PubChem CID80941681
Molecular FormulaC12H11ClN6S
Molecular Weight306.78 g/mol
Exact Mass306.05
IUPAC Name4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine
SMILESCCc1nc(N)cc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C12H11ClN6S/c1-2-9-15-8(14)5-10(16-9)17-11-6(13)3-4-7-12(11)19-20-18-7/h3-5H,2H2,1H3,(H3,14,15,16,17)
InChIKeyUGZIKCYGXZMMSV-UHFFFAOYSA-N
XLogP3.02
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine
CID 80843558
3,5-dichloro-6-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyridine-2,6-diamine
CID 102758727
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,6-difluorobenzene-1,4-diamine
CID 65475234
5-chloro-N-(4-ethyl-4-methyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 65475691
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949
5-chloro-N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 65475497
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-benzothiazole-2,6-diamine
CID 65473675
4-N-(5-chloro-2-fluorophenyl)-2-ethylpyrimidine-4,6-diamine
CID 80934192
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 115507083
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]pyridine-4-carbothioamide
CID 65473602

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine (CID 80941681) is 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine is CCc1nc(N)cc(Nc2c(Cl)ccc3nsnc23)n1.
What is the InChIKey of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine?
The InChIKey is UGZIKCYGXZMMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6S/c1-2-9-15-8(14)5-10(16-9)17-11-6(13)3-4-7-12(11)19-20-18-7/h3-5H,2H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine?
4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine has a molecular weight of 306.78 g/mol, XLogP of 3.02, 3 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)-2-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80941681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).