2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C22H19F4N5O2 — CID 44529312

IUPAC2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc2ncn(-c3nccc(NCc4ccc(F)cc4)n3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN5.C2HF3O2/c1-13-9-17-18(10-14(13)2)26(12-24-17)20-22-8-7-19(25-20)23-11-15-3-5-16(21)6-4-15;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3,(H,22,23,25);(H,6,7)
InChIKeyPMZBVDSGWBAJKJ-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.82
Rot. Bonds4

About 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529312) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44529312
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC Name2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc2ncn(-c3nccc(NCc4ccc(F)cc4)n3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN5.C2HF3O2/c1-13-9-17-18(10-14(13)2)26(12-24-17)20-22-8-7-19(25-20)23-11-15-3-5-16(21)6-4-15;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3,(H,22,23,25);(H,6,7)
InChIKeyPMZBVDSGWBAJKJ-UHFFFAOYSA-N
XLogP4.82
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 44529312) is 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1cc2ncn(-c3nccc(NCc4ccc(F)cc4)n3)c2cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PMZBVDSGWBAJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5.C2HF3O2/c1-13-9-17-18(10-14(13)2)26(12-24-17)20-22-8-7-19(25-20)23-11-15-3-5-16(21)6-4-15;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3,(H,22,23,25);(H,6,7).
What are the key properties of 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 461.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylbenzimidazol-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).