4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)

C25H21F7N6O5-2 — CID 117075437

About 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)

4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate) (PubChem CID 117075437) has the molecular formula C25H21F7N6O5-2 and a molecular weight of 618.47 g/mol. Its IUPAC name is 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)
• PubChem CID: 117075437
• Molecular Formula: C25H21F7N6O5-2
• Molecular Weight: 618.47 g/mol
• Exact Mass: 618.15
• IUPAC Name: 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)
• SMILES: CCn1c(C(N)c2ccc(OC)cc2)nc2cc(F)c(-c3ccnc(N)n3)cc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H21FN6O.2C2HF3O2/c1-3-28-18-10-14(16-8-9-25-21(24)27-16)15(22)11-17(18)26-20(28)19(23)12-4-6-13(29-2)7-5-12;2*3-2(4,5)1(6)7/h4-11,19H,3,23H2,1-2H3,(H2,24,25,27);2*(H,6,7)/p-2
• InChIKey: KULLDZFGDBVQSP-UHFFFAOYSA-L
• XLogP: 1.89
• TPSA: 185.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate) (CID 117075437) is 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate) is CCn1c(C(N)c2ccc(OC)cc2)nc2cc(F)c(-c3ccnc(N)n3)cc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)?

The InChIKey is KULLDZFGDBVQSP-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21FN6O.2C2HF3O2/c1-3-28-18-10-14(16-8-9-25-21(24)27-16)15(22)11-17(18)26-20(28)19(23)12-4-6-13(29-2)7-5-12;2*3-2(4,5)1(6)7/h4-11,19H,3,23H2,1-2H3,(H2,24,25,27);2*(H,6,7)/p-2.

What are the key properties of 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate)?

4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate) has a molecular weight of 618.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[amino-(4-methoxyphenyl)methyl]-3-ethyl-6-fluorobenzimidazol-5-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117075437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).