2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine

C12H11N5S — CID 21101301

IUPAC2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine
SMILESCc1nc2cc(-c3nc(N)cc(N)n3)ccc2s1
InChIInChI=1S/C12H11N5S/c1-6-15-8-4-7(2-3-9(8)18-6)12-16-10(13)5-11(14)17-12/h2-5H,1H3,(H4,13,14,16,17)
InChIKeyJKZAUNNISQAHKT-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.23
Rot. Bonds1

About 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine

2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine (PubChem CID 21101301) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine
PubChem CID21101301
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine
SMILESCc1nc2cc(-c3nc(N)cc(N)n3)ccc2s1
InChIInChI=1S/C12H11N5S/c1-6-15-8-4-7(2-3-9(8)18-6)12-16-10(13)5-11(14)17-12/h2-5H,1H3,(H4,13,14,16,17)
InChIKeyJKZAUNNISQAHKT-UHFFFAOYSA-N
XLogP2.23
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-2,4-diamine
CID 155910091
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
4-(2-methyl-1,3-benzothiazol-5-yl)pyridin-2-amine
CID 155910195
5-(2-methyl-1,3-benzothiazol-5-yl)pyridin-2-amine
CID 155505909
1-methyl-6-(2-methyl-1,3-benzothiazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155914044
4-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 155495503
5-(3,5-dichlorophenyl)-2-methyl-1,3-benzothiazole
CID 143753373
2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)phenol
CID 155918906
2-methyl-5-(1-methylpyrazol-3-yl)-1,3-benzothiazole
CID 155914940
5-(1H-azepin-2-yl)-2-methyl-1,3-benzothiazole
CID 174294761
1-[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]ethanol
CID 155495690
2-methyl-5-pyridin-3-yl-1,3-benzothiazole
CID 24879647

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine (CID 21101301) is 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine is Cc1nc2cc(-c3nc(N)cc(N)n3)ccc2s1.
What is the InChIKey of 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine?
The InChIKey is JKZAUNNISQAHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-6-15-8-4-7(2-3-9(8)18-6)12-16-10(13)5-11(14)17-12/h2-5H,1H3,(H4,13,14,16,17).
What are the key properties of 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine?
2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine has a molecular weight of 257.32 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 21101301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).