2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

C25H25Cl2N3O5 — CID 10279543

About 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (PubChem CID 10279543) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
• PubChem CID: 10279543
• Molecular Formula: C25H25Cl2N3O5
• Molecular Weight: 518.40 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
• SMILES: CCn1c(C)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O
• InChI: InChI=1S/C25H25Cl2N3O5/c1-4-29-14(3)20(23(32)30(5-2)25(29)35)16-11-9-15(10-12-16)13-19(24(33)34)28-22(31)21-17(26)7-6-8-18(21)27/h6-12,19H,4-5,13H2,1-3H3,(H,28,31)(H,33,34)
• InChIKey: KQFDKGNSBOLNCZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 110.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (CID 10279543) is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is CCn1c(C)c(-c2ccc(CC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n(CC)c1=O.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?

The InChIKey is KQFDKGNSBOLNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-4-29-14(3)20(23(32)30(5-2)25(29)35)16-11-9-15(10-12-16)13-19(24(33)34)28-22(31)21-17(26)7-6-8-18(21)27/h6-12,19H,4-5,13H2,1-3H3,(H,28,31)(H,33,34).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?

2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid has a molecular weight of 518.40 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 10279543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).