3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

C24H25N5O6 — CID 121277677

About 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 121277677) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 121277677
• Molecular Formula: C24H25N5O6
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.18
• IUPAC Name: 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
• SMILES: CCc1ccc(C(NC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)c2ccc(OC)cc2)cn1
• InChI: InChI=1S/C24H25N5O6/c1-3-16-7-4-15(12-26-16)20(14-5-8-17(35-2)9-6-14)28-22(32)18-13-27-21(29-23(18)33)24(34)25-11-10-19(30)31/h4-9,12-13,20H,3,10-11H2,1-2H3,(H,25,34)(H,28,32)(H,30,31)(H,27,29,33)
• InChIKey: LBQBOGDFXRUPSN-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 121277677) is 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is CCc1ccc(C(NC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)c2ccc(OC)cc2)cn1.

What is the InChIKey of 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?

The InChIKey is LBQBOGDFXRUPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-3-16-7-4-15(12-26-16)20(14-5-8-17(35-2)9-6-14)28-22(32)18-13-27-21(29-23(18)33)24(34)25-11-10-19(30)31/h4-9,12-13,20H,3,10-11H2,1-2H3,(H,25,34)(H,28,32)(H,30,31)(H,27,29,33).

What are the key properties of 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?

3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 479.49 g/mol, XLogP of 1.46, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 121277677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).