5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine

C18H16N6S — CID 3654738

IUPAC5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(N)nc(N)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N6S/c1-10-6-8-11(9-7-10)21-16-14(15(19)23-18(20)24-16)17-22-12-4-2-3-5-13(12)25-17/h2-9H,1H3,(H5,19,20,21,23,24)
InChIKeyQHYOFQDMCISKQI-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.97
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine

5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine (PubChem CID 3654738) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
PubChem CID3654738
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(N)nc(N)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N6S/c1-10-6-8-11(9-7-10)21-16-14(15(19)23-18(20)24-16)17-22-12-4-2-3-5-13(12)25-17/h2-9H,1H3,(H5,19,20,21,23,24)
InChIKeyQHYOFQDMCISKQI-UHFFFAOYSA-N
XLogP3.97
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine (CID 3654738) is 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(N)nc(N)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is QHYOFQDMCISKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c1-10-6-8-11(9-7-10)21-16-14(15(19)23-18(20)24-16)17-22-12-4-2-3-5-13(12)25-17/h2-9H,1H3,(H5,19,20,21,23,24).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine?
5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 348.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 3654738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).