3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid

C23H28N6O4 — CID 22890582

IUPAC3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid
SMILESCCNc1nc(N)cc(CCCn2ccn(C(CC(=O)O)c3ccc4c(c3)OCC4)c2=O)n1
InChIInChI=1S/C23H28N6O4/c1-2-25-22-26-17(13-20(24)27-22)4-3-8-28-9-10-29(23(28)32)18(14-21(30)31)16-6-5-15-7-11-33-19(15)12-16/h5-6,9-10,12-13,18H,2-4,7-8,11,14H2,1H3,(H,30,31)(H3,24,25,26,27)
InChIKeyUZFWWSVKZYXHSX-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.09
Rot. Bonds10

About 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid

3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid (PubChem CID 22890582) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid
PubChem CID22890582
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid
SMILESCCNc1nc(N)cc(CCCn2ccn(C(CC(=O)O)c3ccc4c(c3)OCC4)c2=O)n1
InChIInChI=1S/C23H28N6O4/c1-2-25-22-26-17(13-20(24)27-22)4-3-8-28-9-10-29(23(28)32)18(14-21(30)31)16-6-5-15-7-11-33-19(15)12-16/h5-6,9-10,12-13,18H,2-4,7-8,11,14H2,1H3,(H,30,31)(H3,24,25,26,27)
InChIKeyUZFWWSVKZYXHSX-UHFFFAOYSA-N
XLogP2.09
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazolidin-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 10139054
tert-butyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]imidazol-1-yl]propanoic acid;2,2,2-trifluoroacetaldehyde
CID 158221336
3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
CID 165121477
(3R)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
CID 10138325
N-[2,3-dihydro-1-benzofuran-5-yl-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 115858500
(3R)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 54139965
tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol
CID 158387152
1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 130377037
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
CID 69088684
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135830299
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]ethanone
CID 163921624
1-[5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylbutan-1-one;ethane
CID 145356805

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The IUPAC name of 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid (CID 22890582) is 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid.
What is the SMILES notation for 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The canonical SMILES for 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid is CCNc1nc(N)cc(CCCn2ccn(C(CC(=O)O)c3ccc4c(c3)OCC4)c2=O)n1.
What is the InChIKey of 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
The InChIKey is UZFWWSVKZYXHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-2-25-22-26-17(13-20(24)27-22)4-3-8-28-9-10-29(23(28)32)18(14-21(30)31)16-6-5-15-7-11-33-19(15)12-16/h5-6,9-10,12-13,18H,2-4,7-8,11,14H2,1H3,(H,30,31)(H3,24,25,26,27).
What are the key properties of 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid?
3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid has a molecular weight of 452.52 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[6-amino-2-(ethylamino)pyrimidin-4-yl]propyl]-2-oxoimidazol-1-yl]-3-(2,3-dihydro-1-benzofuran-6-yl)propanoic acid is sourced from PubChem (CID 22890582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).