methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

C25H26ClN3O6 — CID 19616872

About methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate

methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 19616872) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• PubChem CID: 19616872
• Molecular Formula: C25H26ClN3O6
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.15
• IUPAC Name: methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate
• SMILES: C=CCOc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OCC
• InChI: InChI=1S/C25H26ClN3O6/c1-5-11-35-22-17(26)12-15(13-19(22)34-6-2)21-20(14(3)27-25(32)29-21)23(30)28-18-10-8-7-9-16(18)24(31)33-4/h5,7-10,12-13,21H,1,6,11H2,2-4H3,(H,28,30)(H2,27,29,32)
• InChIKey: JUPPCTQCBCEPTF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate (CID 19616872) is methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is C=CCOc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OCC.

What is the InChIKey of methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

The InChIKey is JUPPCTQCBCEPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-5-11-35-22-17(26)12-15(13-19(22)34-6-2)21-20(14(3)27-25(32)29-21)23(30)28-18-10-8-7-9-16(18)24(31)33-4/h5,7-10,12-13,21H,1,6,11H2,2-4H3,(H,28,30)(H2,27,29,32).

What are the key properties of methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate?

methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 499.95 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 19616872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).