propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H28N2O6 — CID 110843493

About propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843493) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110843493
• Molecular Formula: C25H28N2O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.19
• IUPAC Name: propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: C=CCc1cc(C2NC(=O)NC(c3ccc(OC)cc3)=C2C(=O)OC(C)C)cc(OC)c1O
• InChI: InChI=1S/C25H28N2O6/c1-6-7-16-12-17(13-19(32-5)23(16)28)22-20(24(29)33-14(2)3)21(26-25(30)27-22)15-8-10-18(31-4)11-9-15/h6,8-14,22,28H,1,7H2,2-5H3,(H2,26,27,30)
• InChIKey: OWAGGEUVPRHMQO-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	3.85
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 propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843493) is propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCc1cc(C2NC(=O)NC(c3ccc(OC)cc3)=C2C(=O)OC(C)C)cc(OC)c1O.

What is the InChIKey of propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is OWAGGEUVPRHMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-6-7-16-12-17(13-19(32-5)23(16)28)22-20(24(29)33-14(2)3)21(26-25(30)27-22)15-8-10-18(31-4)11-9-15/h6,8-14,22,28H,1,7H2,2-5H3,(H2,26,27,30).

What are the key properties of propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).