2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid

C21H16BrN3O4 — CID 67307092

IUPAC2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid
SMILESCC(Oc1cccc(Nc2ncnc3oc(-c4ccccc4)c(Br)c23)c1)C(=O)O
InChIInChI=1S/C21H16BrN3O4/c1-12(21(26)27)28-15-9-5-8-14(10-15)25-19-16-17(22)18(13-6-3-2-4-7-13)29-20(16)24-11-23-19/h2-12H,1H3,(H,26,27)(H,23,24,25)
InChIKeyJPWKZSZNPOXAEJ-UHFFFAOYSA-N
MW454.28 g/mol
LogP5.25
Rot. Bonds6

About 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid

2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid (PubChem CID 67307092) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid
PubChem CID67307092
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid
SMILESCC(Oc1cccc(Nc2ncnc3oc(-c4ccccc4)c(Br)c23)c1)C(=O)O
InChIInChI=1S/C21H16BrN3O4/c1-12(21(26)27)28-15-9-5-8-14(10-15)25-19-16-17(22)18(13-6-3-2-4-7-13)29-20(16)24-11-23-19/h2-12H,1H3,(H,26,27)(H,23,24,25)
InChIKeyJPWKZSZNPOXAEJ-UHFFFAOYSA-N
XLogP5.25
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
CID 67160041
3-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]phenol
CID 11545358
3-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enoic acid
CID 67160365
3-[[6-(4-bromophenyl)-5-methylfuro[2,3-d]pyrimidin-4-yl]amino]phenol
CID 11567421
2-[[(2S)-1-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
CID 67306950
ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate
CID 140907074
2-(4-anilinophenoxy)propanoic acid
CID 43519559
5-(4-methoxyphenyl)-N-phenyl-6-phenylfuro[2,3-d]pyrimidin-4-amine;methyl acetate;yttrium
CID 58280141
2-[3-(2-aminoethylamino)phenoxy]propanoic acid
CID 117097635
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-(methylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 67855361

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid (CID 67307092) is 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid is CC(Oc1cccc(Nc2ncnc3oc(-c4ccccc4)c(Br)c23)c1)C(=O)O.
What is the InChIKey of 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid?
The InChIKey is JPWKZSZNPOXAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-12(21(26)27)28-15-9-5-8-14(10-15)25-19-16-17(22)18(13-6-3-2-4-7-13)29-20(16)24-11-23-19/h2-12H,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid?
2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid has a molecular weight of 454.28 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]phenoxy]propanoic acid is sourced from PubChem (CID 67307092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).