4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C30H32F6N6O6 — CID 117077214

About 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077214) has the molecular formula C30H32F6N6O6 and a molecular weight of 686.61 g/mol. Its IUPAC name is 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077214
• Molecular Formula: C30H32F6N6O6
• Molecular Weight: 686.61 g/mol
• Exact Mass: 686.23
• IUPAC Name: 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)CCOc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30N6O2.2C2HF3O2/c1-3-32(4-2)12-13-33-23-6-5-7-24-19(23)14-18(16-34-24)25-29-21-9-8-17(15-22(21)30-25)20-10-11-28-26(27)31-20;2*3-2(4,5)1(6)7/h5-11,15,18H,3-4,12-14,16H2,1-2H3,(H,29,30)(H2,27,28,31);2*(H,6,7)
• InChIKey: KMPSLDNUVRKPPF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 176.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 117077214) is 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CCOc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KMPSLDNUVRKPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.2C2HF3O2/c1-3-32(4-2)12-13-33-23-6-5-7-24-19(23)14-18(16-34-24)25-29-21-9-8-17(15-22(21)30-25)20-10-11-28-26(27)31-20;2*3-2(4,5)1(6)7/h5-11,15,18H,3-4,12-14,16H2,1-2H3,(H,29,30)(H2,27,28,31);2*(H,6,7).

What are the key properties of 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 686.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[2-(diethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).