4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C25H20F6N4O5S — CID 117076968

About 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076968) has the molecular formula C25H20F6N4O5S and a molecular weight of 602.51 g/mol. Its IUPAC name is 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076968
• Molecular Formula: C25H20F6N4O5S
• Molecular Weight: 602.51 g/mol
• Exact Mass: 602.11
• IUPAC Name: 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H18N4OS.2C2HF3O2/c1-12-2-5-18-14(8-12)9-15(11-26-18)20-24-17-4-3-13(10-19(17)27-20)16-6-7-23-21(22)25-16;2*3-2(4,5)1(6)7/h2-8,10,15H,9,11H2,1H3,(H2,22,23,25);2*(H,6,7)
• InChIKey: HVWFEVGJOHYKTK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 148.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117076968) is 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HVWFEVGJOHYKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS.2C2HF3O2/c1-12-2-5-18-14(8-12)9-15(11-26-18)20-24-17-4-3-13(10-19(17)27-20)16-6-7-23-21(22)25-16;2*3-2(4,5)1(6)7/h2-8,10,15H,9,11H2,1H3,(H2,22,23,25);2*(H,6,7).

What are the key properties of 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 602.51 g/mol, XLogP of 5.63, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).