6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

C24H22N6S — CID 127035516

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127035516) has the molecular formula C24H22N6S and a molecular weight of 426.55 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
• PubChem CID: 127035516
• Molecular Formula: C24H22N6S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.16
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C24H22N6S/c1-15(17-5-4-6-18(9-17)20-12-26-30(3)13-20)27-24-11-22(28-16(2)29-24)19-7-8-21-23(10-19)31-14-25-21/h4-15H,1-3H3,(H,27,28,29)/t15-/m1/s1
• InChIKey: OIYPBXDEAXWKGY-OAHLLOKOSA-N
• XLogP: 5.64
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 127035516) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3ncsc3c2)n1.

What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?

The InChIKey is OIYPBXDEAXWKGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N6S/c1-15(17-5-4-6-18(9-17)20-12-26-30(3)13-20)27-24-11-22(28-16(2)29-24)19-7-8-21-23(10-19)31-14-25-21/h4-15H,1-3H3,(H,27,28,29)/t15-/m1/s1.

What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 426.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127035516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).