4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C21H19F3N4O5 — CID 69194325

IUPAC4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O3.C2HF3O2/c24-16(13-4-2-1-3-5-13)12-21-17-10-11-20-19(23-17)22-15-8-6-14(7-9-15)18(25)26;3-2(4,5)1(6)7/h1-11,16,24H,12H2,(H,25,26)(H2,20,21,22,23);(H,6,7)
InChIKeyUWHPLRVORWEAKF-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.70
Rot. Bonds7

About 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69194325) has the molecular formula C21H19F3N4O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID69194325
Molecular FormulaC21H19F3N4O5
Molecular Weight464.40 g/mol
Exact Mass464.13
IUPAC Name4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C19H18N4O3.C2HF3O2/c24-16(13-4-2-1-3-5-13)12-21-17-10-11-20-19(23-17)22-15-8-6-14(7-9-15)18(25)26;3-2(4,5)1(6)7/h1-11,16,24H,12H2,(H,25,26)(H2,20,21,22,23);(H,6,7)
InChIKeyUWHPLRVORWEAKF-UHFFFAOYSA-N
XLogP3.70
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 69194325) is 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UWHPLRVORWEAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C2HF3O2/c24-16(13-4-2-1-3-5-13)12-21-17-10-11-20-19(23-17)22-15-8-6-14(7-9-15)18(25)26;3-2(4,5)1(6)7/h1-11,16,24H,12H2,(H,25,26)(H2,20,21,22,23);(H,6,7).
What are the key properties of 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 464.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69194325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).