1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol

C23H23FN4O2S — CID 146486578

About 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol

1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol (PubChem CID 146486578) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
• PubChem CID: 146486578
• Molecular Formula: C23H23FN4O2S
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.15
• IUPAC Name: 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
• SMILES: Cc1nc(NC(C)c2cccc(OC(F)C(C)O)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C23H23FN4O2S/c1-13(16-5-4-6-18(9-16)30-23(24)14(2)29)26-22-11-20(27-15(3)28-22)17-7-8-19-21(10-17)31-12-25-19/h4-14,23,29H,1-3H3,(H,26,27,28)
• InChIKey: ZGWQLRDEXDQVIW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol?

The IUPAC name of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol (CID 146486578) is 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol.

What is the SMILES notation for 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol?

The canonical SMILES for 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol is Cc1nc(NC(C)c2cccc(OC(F)C(C)O)c2)cc(-c2ccc3ncsc3c2)n1.

What is the InChIKey of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol?

The InChIKey is ZGWQLRDEXDQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-13(16-5-4-6-18(9-16)30-23(24)14(2)29)26-22-11-20(27-15(3)28-22)17-7-8-19-21(10-17)31-12-25-19/h4-14,23,29H,1-3H3,(H,26,27,28).

What are the key properties of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol?

1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol has a molecular weight of 438.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol is sourced from PubChem (CID 146486578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).