Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate

C₂₃H₂₀Cl₂N₄O₅ — CID 142041326

About Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate

Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate (PubChem CID 142041326) has the molecular formula C₂₃H₂₀Cl₂N₄O₅ and a molecular weight of 503.34 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate
• PubChem CID: 142041326
• Molecular Formula: C₂₃H₂₀Cl₂N₄O₅
• Molecular Weight: 503.34 g/mol
• Exact Mass: 502.08
• IUPAC Name: methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate
• SMILES: COC(=O)[C@H](Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)nc1=O)NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H20Cl2N4O5/c1-13-6-3-4-7-14(13)20(30)26-17(22(32)34-2)12-29-11-10-18(28-23(29)33)27-21(31)19-15(24)8-5-9-16(19)25/h3-11,17H,12H2,1-2H3,(H,26,30)(H,27,28,31,33)/t17-/m0/s1
• InChIKey: SRGDFAMVWGKJKW-KRWDZBQOSA-N
• XLogP: 3.08
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.34
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?

The IUPAC name of Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate (CID 142041326) is methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate.

What is the SMILES notation for Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?

The canonical SMILES for Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate is COC(=O)[C@H](Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)nc1=O)NC(=O)c1ccccc1C.

What is the InChIKey of Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?

The InChIKey is SRGDFAMVWGKJKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5/c1-13-6-3-4-7-14(13)20(30)26-17(22(32)34-2)12-29-11-10-18(28-23(29)33)27-21(31)19-15(24)8-5-9-16(19)25/h3-11,17H,12H2,1-2H3,(H,26,30)(H,27,28,31,33)/t17-/m0/s1.

What are the key properties of Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?

Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 503.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 142041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142041326 — identifiers, structure, computed properties (public domain)

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