2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide

C21H21N6O5- — CID 86737732

About 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide

2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide (PubChem CID 86737732) has the molecular formula C21H21N6O5- and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide.

Molecular Properties

• Compound Name: 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide
• PubChem CID: 86737732
• Molecular Formula: C21H21N6O5-
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.16
• IUPAC Name: 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide
• SMILES: CC(=O)N1CCCC1C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.c1c[n-]cn1
• InChI: InChI=1S/C18H18N4O5.C3H3N2/c1-10(23)22-8-2-3-14(22)17(25)20-12-6-4-11(5-7-12)15-19-9-13(18(26)27)16(24)21-15;1-2-5-3-4-1/h4-7,9,14H,2-3,8H2,1H3,(H,20,25)(H,26,27)(H,19,21,24);1-3H/q;-1
• InChIKey: WGLBTZPQOVARIR-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 159.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide?

The IUPAC name of 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide (CID 86737732) is 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide.

What is the SMILES notation for 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide?

The canonical SMILES for 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide is CC(=O)N1CCCC1C(=O)Nc1ccc(-c2ncc(C(=O)O)c(=O)[nH]2)cc1.c1c[n-]cn1.

What is the InChIKey of 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide?

The InChIKey is WGLBTZPQOVARIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5.C3H3N2/c1-10(23)22-8-2-3-14(22)17(25)20-12-6-4-11(5-7-12)15-19-9-13(18(26)27)16(24)21-15;1-2-5-3-4-1/h4-7,9,14H,2-3,8H2,1H3,(H,20,25)(H,26,27)(H,19,21,24);1-3H/q;-1.

What are the key properties of 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide?

2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide has a molecular weight of 437.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid;imidazol-3-ide is sourced from PubChem (CID 86737732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).