3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

C20H16N3O4- — CID 7335224

About 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate (PubChem CID 7335224) has the molecular formula C20H16N3O4- and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.

Molecular Properties

• Compound Name: 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
• PubChem CID: 7335224
• Molecular Formula: C20H16N3O4-
• Molecular Weight: 362.37 g/mol
• Exact Mass: 362.11
• IUPAC Name: 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
• SMILES: CN1C(=O)N[C@@H](c2ccccc2)C2=C1CN(c1cccc(C(=O)[O-])c1)C2=O
• InChI: InChI=1S/C20H17N3O4/c1-22-15-11-23(14-9-5-8-13(10-14)19(25)26)18(24)16(15)17(21-20(22)27)12-6-3-2-4-7-12/h2-10,17H,11H2,1H3,(H,21,27)(H,25,26)/p-1/t17-/m0/s1
• InChIKey: FYJVAFRVYTWGRN-KRWDZBQOSA-M
• XLogP: 1.05
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.37
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?

The IUPAC name of 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate (CID 7335224) is 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate.

What is the SMILES notation for 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?

The canonical SMILES for 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is CN1C(=O)N[C@@H](c2ccccc2)C2=C1CN(c1cccc(C(=O)[O-])c1)C2=O.

What is the InChIKey of 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?

The InChIKey is FYJVAFRVYTWGRN-KRWDZBQOSA-M. The full InChI is InChI=1S/C20H17N3O4/c1-22-15-11-23(14-9-5-8-13(10-14)19(25)26)18(24)16(15)17(21-20(22)27)12-6-3-2-4-7-12/h2-10,17H,11H2,1H3,(H,21,27)(H,25,26)/p-1/t17-/m0/s1.

What are the key properties of 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate?

3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate has a molecular weight of 362.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 7335224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).