2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid

C16H16ClN5O4 — CID 78413797

About 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid

2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid (PubChem CID 78413797) has the molecular formula C16H16ClN5O4 and a molecular weight of 377.79 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
• PubChem CID: 78413797
• Molecular Formula: C16H16ClN5O4
• Molecular Weight: 377.79 g/mol
• Exact Mass: 377.09
• IUPAC Name: 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
• SMILES: CN1C(=O)N(CC(=O)O)C(=O)C2C1N=C1N(c3ccc(Cl)cc3)CCN12
• InChI: InChI=1S/C16H16ClN5O4/c1-19-13-12(14(25)22(16(19)26)8-11(23)24)21-7-6-20(15(21)18-13)10-4-2-9(17)3-5-10/h2-5,12-13H,6-8H2,1H3,(H,23,24)
• InChIKey: VTQMQBCEURKBCL-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 96.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.79
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid?

The IUPAC name of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid (CID 78413797) is 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid.

What is the SMILES notation for 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid?

The canonical SMILES for 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid is CN1C(=O)N(CC(=O)O)C(=O)C2C1N=C1N(c3ccc(Cl)cc3)CCN12.

What is the InChIKey of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid?

The InChIKey is VTQMQBCEURKBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4/c1-19-13-12(14(25)22(16(19)26)8-11(23)24)21-7-6-20(15(21)18-13)10-4-2-9(17)3-5-10/h2-5,12-13H,6-8H2,1H3,(H,23,24).

What are the key properties of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid?

2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid has a molecular weight of 377.79 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid is sourced from PubChem (CID 78413797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).