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

C23H20F3N5O4 — CID 117076945

IUPAC4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N5O2.C2HF3O2/c1-27-18-3-2-4-19-14(18)9-13(11-28-19)20-24-16-6-5-12(10-17(16)25-20)15-7-8-23-21(22)26-15;3-2(4,5)1(6)7/h2-8,10,13H,9,11H2,1H3,(H,24,25)(H2,22,23,26);(H,6,7)
InChIKeyWYELKZPDJUDJOM-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.96
Rot. Bonds3

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

4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076945) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076945
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N5O2.C2HF3O2/c1-27-18-3-2-4-19-14(18)9-13(11-28-19)20-24-16-6-5-12(10-17(16)25-20)15-7-8-23-21(22)26-15;3-2(4,5)1(6)7/h2-8,10,13H,9,11H2,1H3,(H,24,25)(H2,22,23,26);(H,6,7)
InChIKeyWYELKZPDJUDJOM-UHFFFAOYSA-N
XLogP3.96
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117076945) is 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1cccc2c1CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WYELKZPDJUDJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2.C2HF3O2/c1-27-18-3-2-4-19-14(18)9-13(11-28-19)20-24-16-6-5-12(10-17(16)25-20)15-7-8-23-21(22)26-15;3-2(4,5)1(6)7/h2-8,10,13H,9,11H2,1H3,(H,24,25)(H2,22,23,26);(H,6,7).
What are the key properties of 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 487.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).