(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

C23H30N6O4 — CID 10139054

About (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

(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 (PubChem CID 10139054) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10139054
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: (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
• SMILES: CCNc1nc(N)cc(CCCN2CCN([C@H](CC(=O)O)c3ccc4c(c3)OCC4)C2=O)n1
• InChI: InChI=1S/C23H30N6O4/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/h5-6,12-13,18H,2-4,7-11,14H2,1H3,(H,30,31)(H3,24,25,26,27)/t18-/m1/s1
• InChIKey: RUEUUMQBYLVXJO-GOSISDBHSA-N
• XLogP: 2.31
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCNc1nc(N)cc(CCCN2CCN([C@H](CC(=O)O)c3ccc4c(c3)OCC4)C2=O)n1.

What is the InChIKey of (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?

The InChIKey is RUEUUMQBYLVXJO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N6O4/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/h5-6,12-13,18H,2-4,7-11,14H2,1H3,(H,30,31)(H3,24,25,26,27)/t18-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 454.53 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10139054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).