6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine

C17H16N6S — CID 70977686

IUPAC6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NCCc2cnc[nH]2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C17H16N6S/c1-11-22-15(12-2-3-14-16(6-12)24-10-21-14)7-17(23-11)19-5-4-13-8-18-9-20-13/h2-3,6-10H,4-5H2,1H3,(H,18,20)(H,19,22,23)
InChIKeyWOBCMWKMHYVSPX-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.44
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977686) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977686
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NCCc2cnc[nH]2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C17H16N6S/c1-11-22-15(12-2-3-14-16(6-12)24-10-21-14)7-17(23-11)19-5-4-13-8-18-9-20-13/h2-3,6-10H,4-5H2,1H3,(H,18,20)(H,19,22,23)
InChIKeyWOBCMWKMHYVSPX-UHFFFAOYSA-N
XLogP3.44
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine (CID 70977686) is 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NCCc2cnc[nH]2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is WOBCMWKMHYVSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-11-22-15(12-2-3-14-16(6-12)24-10-21-14)7-17(23-11)19-5-4-13-8-18-9-20-13/h2-3,6-10H,4-5H2,1H3,(H,18,20)(H,19,22,23).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 336.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).