tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate

C26H27FN4O4 — CID 170789795

IUPACtert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C26H27FN4O4/c1-26(2,3)35-23(32)15-31-24(33)20(12-29-25(31)30-13-17(27)14-30)28-11-16-8-9-22-19(10-16)18-6-4-5-7-21(18)34-22/h4-10,12,17,28H,11,13-15H2,1-3H3
InChIKeyUZPRQBVRVFNVAM-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate

tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 170789795) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate
PubChem CID170789795
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Nametert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C26H27FN4O4/c1-26(2,3)35-23(32)15-31-24(33)20(12-29-25(31)30-13-17(27)14-30)28-11-16-8-9-22-19(10-16)18-6-4-5-7-21(18)34-22/h4-10,12,17,28H,11,13-15H2,1-3H3
InChIKeyUZPRQBVRVFNVAM-UHFFFAOYSA-N
XLogP4.25
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-phenyl-1-benzofuran-2-yl]methyl]carbamate
CID 126611422
[(4S)-4-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-4-[[(3-fluoro-4-methoxyphenyl)methyl-formylamino]methyl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
CID 136437780
5-[5-(2-amino-6-oxo-1H-pyrimidin-4-yl)-1-benzofuran-2-yl]-5-[[4-(1-fluoro-2-methoxyprop-1-enyl)-3-methyl-5-oxo-2H-pyrrol-1-yl]methyl]imidazolidine-2,4-dione
CID 136652851
tert-butyl N-[[5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]carbamate
CID 140901188
tert-butyl N-[2-[[4-[2-[(1-aminoethylamino)methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoyl]-tert-butylamino]ethyl]carbamate
CID 144770759
[4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
CID 163501599
4-[2-[[2-[[(1Z)-1-aminobuta-1,3-dienyl]-methylamino]propanoylamino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid
CID 164082114
2-[5-(Dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
CID 170789196
2-[3-[[(1S)-1-dibenzofuran-2-ylethyl]amino]-6-(2-fluorophenyl)-2-oxopyrazin-1-yl]acetic acid
CID 170789201
tert-butyl 2-[5-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
CID 170789306
2-[5-[[(1R)-1-dibenzofuran-2-yl-2-methylpropyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 170789333
ethyl 2-[5-[[(1R)-1-(6-fluorodibenzofuran-2-yl)ethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]acetate
CID 170789403

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate (CID 170789795) is tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.
What is the InChIKey of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is UZPRQBVRVFNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-26(2,3)35-23(32)15-31-24(33)20(12-29-25(31)30-13-17(27)14-30)28-11-16-8-9-22-19(10-16)18-6-4-5-7-21(18)34-22/h4-10,12,17,28H,11,13-15H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate?
tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 478.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 170789795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).