2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide

C26H36N4O3 — CID 42818972

About 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide

2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide (PubChem CID 42818972) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide
• PubChem CID: 42818972
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide
• SMILES: C=CCN1C(=O)NC(c2ccc(C)cc2C)C2=C1CN(C(CC(C)C)C(=O)N(C)CC)C2=O
• InChI: InChI=1S/C26H36N4O3/c1-8-12-29-21-15-30(20(13-16(3)4)24(31)28(7)9-2)25(32)22(21)23(27-26(29)33)19-11-10-17(5)14-18(19)6/h8,10-11,14,16,20,23H,1,9,12-13,15H2,2-7H3,(H,27,33)
• InChIKey: LFOPXDOAXIJRHB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide?

The IUPAC name of 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide (CID 42818972) is 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide.

What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide?

The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide is C=CCN1C(=O)NC(c2ccc(C)cc2C)C2=C1CN(C(CC(C)C)C(=O)N(C)CC)C2=O.

What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide?

The InChIKey is LFOPXDOAXIJRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-8-12-29-21-15-30(20(13-16(3)4)24(31)28(7)9-2)25(32)22(21)23(27-26(29)33)19-11-10-17(5)14-18(19)6/h8,10-11,14,16,20,23H,1,9,12-13,15H2,2-7H3,(H,27,33).

What are the key properties of 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide?

2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide has a molecular weight of 452.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dimethylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-ethyl-N,4-dimethylpentanamide is sourced from PubChem (CID 42818972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).