2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C21H19F3N6O2 — CID 44529316

IUPAC2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc2ncn(-c3nccc(NCc4cccnc4)n3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6.C2HF3O2/c1-13-8-16-17(9-14(13)2)25(12-23-16)19-21-7-5-18(24-19)22-11-15-4-3-6-20-10-15;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyUCSZOZYOWMJCSO-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.07
Rot. Bonds4

About 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529316) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44529316
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc2ncn(-c3nccc(NCc4cccnc4)n3)c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6.C2HF3O2/c1-13-8-16-17(9-14(13)2)25(12-23-16)19-21-7-5-18(24-19)22-11-15-4-3-6-20-10-15;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3,(H,21,22,24);(H,6,7)
InChIKeyUCSZOZYOWMJCSO-UHFFFAOYSA-N
XLogP4.07
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 44529316) is 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1cc2ncn(-c3nccc(NCc4cccnc4)n3)c2cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UCSZOZYOWMJCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6.C2HF3O2/c1-13-8-16-17(9-14(13)2)25(12-23-16)19-21-7-5-18(24-19)22-11-15-4-3-6-20-10-15;3-2(4,5)1(6)7/h3-10,12H,11H2,1-2H3,(H,21,22,24);(H,6,7).
What are the key properties of 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 444.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).