2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

C29H28N6O5 — CID 42818681

About 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 42818681) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 42818681
• Molecular Formula: C29H28N6O5
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.21
• IUPAC Name: 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• SMILES: CCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(C(Cc1ccccc1)C(=O)NCc1ccccn1)C2=O
• InChI: InChI=1S/C29H28N6O5/c1-2-33-24-18-34(28(37)25(24)26(32-29(33)38)20-11-8-13-22(16-20)35(39)40)23(15-19-9-4-3-5-10-19)27(36)31-17-21-12-6-7-14-30-21/h3-14,16,23,26H,2,15,17-18H2,1H3,(H,31,36)(H,32,38)
• InChIKey: GNJCMGSXMQDUFF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 137.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide (CID 42818681) is 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide is CCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C2=C1CN(C(Cc1ccccc1)C(=O)NCc1ccccn1)C2=O.

What is the InChIKey of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is GNJCMGSXMQDUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-2-33-24-18-34(28(37)25(24)26(32-29(33)38)20-11-8-13-22(16-20)35(39)40)23(15-19-9-4-3-5-10-19)27(36)31-17-21-12-6-7-14-30-21/h3-14,16,23,26H,2,15,17-18H2,1H3,(H,31,36)(H,32,38).

What are the key properties of 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide?

2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 540.58 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 42818681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).