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

C25H34N4O3 — CID 42818977

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

N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (PubChem CID 42818977) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

Molecular Properties

• Compound Name: N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• PubChem CID: 42818977
• Molecular Formula: C25H34N4O3
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.26
• IUPAC Name: N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
• SMILES: C=CCN1C(=O)NC(c2ccc(C)cc2)C2=C1CN(C(CC(C)C)C(=O)N(C)CC)C2=O
• InChI: InChI=1S/C25H34N4O3/c1-7-13-28-20-15-29(19(14-16(3)4)23(30)27(6)8-2)24(31)21(20)22(26-25(28)32)18-11-9-17(5)10-12-18/h7,9-12,16,19,22H,1,8,13-15H2,2-6H3,(H,26,32)
• InChIKey: KJFYKBGVDCZNRB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	3.24
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 N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide?

The IUPAC name of N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide (CID 42818977) is N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide.

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

The canonical SMILES for N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide is C=CCN1C(=O)NC(c2ccc(C)cc2)C2=C1CN(C(CC(C)C)C(=O)N(C)CC)C2=O.

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

The InChIKey is KJFYKBGVDCZNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-7-13-28-20-15-29(19(14-16(3)4)23(30)27(6)8-2)24(31)21(20)22(26-25(28)32)18-11-9-17(5)10-12-18/h7,9-12,16,19,22H,1,8,13-15H2,2-6H3,(H,26,32).

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

N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide has a molecular weight of 438.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N,4-dimethyl-2-[4-(4-methylphenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide is sourced from PubChem (CID 42818977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).