3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid

C18H17F3N4O6 — CID 167892764

IUPAC3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1noc2ncnc(NCCCOc3cccc(C(=O)O)c3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4O4.C2HF3O2/c1-10-13-14(18-9-19-15(13)24-20-10)17-6-3-7-23-12-5-2-4-11(8-12)16(21)22;3-2(4,5)1(6)7/h2,4-5,8-9H,3,6-7H2,1H3,(H,21,22)(H,17,18,19);(H,6,7)
InChIKeyMLFLYOHGVPUSFN-UHFFFAOYSA-N
MW442.35 g/mol
LogP3.14
Rot. Bonds7

About 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid

3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167892764) has the molecular formula C18H17F3N4O6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID167892764
Molecular FormulaC18H17F3N4O6
Molecular Weight442.35 g/mol
Exact Mass442.11
IUPAC Name3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1noc2ncnc(NCCCOc3cccc(C(=O)O)c3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4O4.C2HF3O2/c1-10-13-14(18-9-19-15(13)24-20-10)17-6-3-7-23-12-5-2-4-11(8-12)16(21)22;3-2(4,5)1(6)7/h2,4-5,8-9H,3,6-7H2,1H3,(H,21,22)(H,17,18,19);(H,6,7)
InChIKeyMLFLYOHGVPUSFN-UHFFFAOYSA-N
XLogP3.14
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
3-[2-[[3-(dimethylamino)pyrazin-2-yl]amino]ethoxy]benzoic acid
CID 135118397
3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
CID 106419734
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904
3-(3-methoxyphenyl)-N-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 46359565
3-[2-(3,5-difluoroanilino)ethoxy]benzoic acid
CID 103236084
4-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]but-2-yn-1-ol
CID 100758402
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(2-fluoro-4-methylanilino)ethoxy]benzoic acid
CID 103236314
2-[(3-fluorophenyl)methyl]-3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 167751709

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid (CID 167892764) is 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid is Cc1noc2ncnc(NCCCOc3cccc(C(=O)O)c3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MLFLYOHGVPUSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4.C2HF3O2/c1-10-13-14(18-9-19-15(13)24-20-10)17-6-3-7-23-12-5-2-4-11(8-12)16(21)22;3-2(4,5)1(6)7/h2,4-5,8-9H,3,6-7H2,1H3,(H,21,22)(H,17,18,19);(H,6,7).
What are the key properties of 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid?
3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 442.35 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]propoxy]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167892764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).