2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid

C26H20FN3O5 — CID 170789442

IUPAC2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccccc2F)ncc(NC(CO)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C26H20FN3O5/c27-19-7-3-1-6-17(19)25-28-12-20(26(34)30(25)13-24(32)33)29-21(14-31)15-9-10-23-18(11-15)16-5-2-4-8-22(16)35-23/h1-12,21,29,31H,13-14H2,(H,32,33)
InChIKeyWXYGDOLSBLEDGU-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.18
Rot. Bonds7

About 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid

2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 170789442) has the molecular formula C26H20FN3O5 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
PubChem CID170789442
Molecular FormulaC26H20FN3O5
Molecular Weight473.46 g/mol
Exact Mass473.14
IUPAC Name2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(-c2ccccc2F)ncc(NC(CO)c2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C26H20FN3O5/c27-19-7-3-1-6-17(19)25-28-12-20(26(34)30(25)13-24(32)33)29-21(14-31)15-9-10-23-18(11-15)16-5-2-4-8-22(16)35-23/h1-12,21,29,31H,13-14H2,(H,32,33)
InChIKeyWXYGDOLSBLEDGU-UHFFFAOYSA-N
XLogP4.18
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid with MolForge

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Related Compounds

3-(2-cyclobutylideneethyl)-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789625
ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
CID 170790132
N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide
CID 170789062
3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789374
2-[2-(2-fluorophenyl)-6-oxo-5-[[(1R)-1-(2-phenyl-1,3-oxazol-4-yl)ethyl]amino]pyrimidin-1-yl]acetic acid
CID 175993496
butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate
CID 175993414
5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one
CID 170789530
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
CID 175993636
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
CID 176891349
tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
CID 175993589
2-[2-(2-fluorophenyl)-6-methylimidazo[4,5-b]pyridin-3-yl]acetic acid
CID 82061424
tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate
CID 170789121

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid (CID 170789442) is 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid is O=C(O)Cn1c(-c2ccccc2F)ncc(NC(CO)c2ccc3oc4ccccc4c3c2)c1=O.
What is the InChIKey of 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is WXYGDOLSBLEDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O5/c27-19-7-3-1-6-17(19)25-28-12-20(26(34)30(25)13-24(32)33)29-21(14-31)15-9-10-23-18(11-15)16-5-2-4-8-22(16)35-23/h1-12,21,29,31H,13-14H2,(H,32,33).
What are the key properties of 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid?
2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 473.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-dibenzofuran-2-yl-2-hydroxyethyl)amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 170789442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).