6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine

C26H22N4S — CID 127035732

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 127035732) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
• PubChem CID: 127035732
• Molecular Formula: C26H22N4S
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.16
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3ccccc3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C26H22N4S/c1-17(20-9-6-10-21(13-20)19-7-4-3-5-8-19)28-26-15-24(29-18(2)30-26)22-11-12-23-25(14-22)31-16-27-23/h3-17H,1-2H3,(H,28,29,30)/t17-/m0/s1
• InChIKey: GKWLXXGZQXQBRT-KRWDZBQOSA-N
• XLogP: 6.90
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine (CID 127035732) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccccc3)c2)cc(-c2ccc3ncsc3c2)n1.

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

The InChIKey is GKWLXXGZQXQBRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22N4S/c1-17(20-9-6-10-21(13-20)19-7-4-3-5-8-19)28-26-15-24(29-18(2)30-26)22-11-12-23-25(14-22)31-16-27-23/h3-17H,1-2H3,(H,28,29,30)/t17-/m0/s1.

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 422.56 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127035732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).