2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid

C23H22N4O5 — CID 142587228

About 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid (PubChem CID 142587228) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
• PubChem CID: 142587228
• Molecular Formula: C23H22N4O5
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.16
• IUPAC Name: 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C23H22N4O5/c1-23(2)17-10-14(8-9-15(17)21(31)32-23)25-22-24-11-16(20(29)30)19(27-22)26-18(12-28)13-6-4-3-5-7-13/h3-11,18,28H,12H2,1-2H3,(H,29,30)(H2,24,25,26,27)/t18-/m1/s1
• InChIKey: NTTPVLDIJOHTEV-GOSISDBHSA-N
• XLogP: 3.47
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid (CID 142587228) is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid is CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)cc21.

What is the InChIKey of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?

The InChIKey is NTTPVLDIJOHTEV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-23(2)17-10-14(8-9-15(17)21(31)32-23)25-22-24-11-16(20(29)30)19(27-22)26-18(12-28)13-6-4-3-5-7-13/h3-11,18,28H,12H2,1-2H3,(H,29,30)(H2,24,25,26,27)/t18-/m1/s1.

What are the key properties of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid?

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 142587228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).