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

C11H10N6S — CID 139219550

IUPAC2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine
SMILESNc1cc(N)nc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C11H10N6S/c12-8-5-9(13)16-10(15-8)17-11-14-6-3-1-2-4-7(6)18-11/h1-5H,(H5,12,13,14,15,16,17)
InChIKeyWXENLOMHDAHNTH-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.99
Rot. Bonds2

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

2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine (PubChem CID 139219550) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine
PubChem CID139219550
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine
SMILESNc1cc(N)nc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C11H10N6S/c12-8-5-9(13)16-10(15-8)17-11-14-6-3-1-2-4-7(6)18-11/h1-5H,(H5,12,13,14,15,16,17)
InChIKeyWXENLOMHDAHNTH-UHFFFAOYSA-N
XLogP1.99
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine (CID 139219550) is 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine is Nc1cc(N)nc(Nc2nc3ccccc3s2)n1.
What is the InChIKey of 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine?
The InChIKey is WXENLOMHDAHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c12-8-5-9(13)16-10(15-8)17-11-14-6-3-1-2-4-7(6)18-11/h1-5H,(H5,12,13,14,15,16,17).
What are the key properties of 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine?
2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine has a molecular weight of 258.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzothiazol-2-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 139219550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).