[(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23N3O3 — CID 92911546

About [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92911546) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 92911546
• Molecular Formula: C18H23N3O3
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.17
• IUPAC Name: [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: C/C=C\COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C18H23N3O3/c1-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(10-8-13)21(3)4/h5-10,16H,11H2,1-4H3,(H2,19,20,23)/b6-5-/t16-/m1/s1
• InChIKey: KPKYTNLSBLXVJL-OGZRUICASA-N
• XLogP: 2.50
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.40
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92911546) is [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C/C=C\COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is KPKYTNLSBLXVJL-OGZRUICASA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(10-8-13)21(3)4/h5-10,16H,11H2,1-4H3,(H2,19,20,23)/b6-5-/t16-/m1/s1.

What are the key properties of [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

[(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92911546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).