propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H44N2O5 — CID 110847329

About propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847329) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110847329
• Molecular Formula: C28H44N2O5
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.33
• IUPAC Name: propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCCCCCCOc1ccc(C2NC(=O)NC(CCC)=C2C(=O)OC(C)C)cc1OCC
• InChI: InChI=1S/C28H44N2O5/c1-6-9-10-11-12-13-14-18-34-23-17-16-21(19-24(23)33-8-3)26-25(27(31)35-20(4)5)22(15-7-2)29-28(32)30-26/h16-17,19-20,26H,6-15,18H2,1-5H3,(H2,29,30,32)
• InChIKey: SKFCUDPJMUXLNR-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847329) is propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCCCCOc1ccc(C2NC(=O)NC(CCC)=C2C(=O)OC(C)C)cc1OCC.

What is the InChIKey of propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SKFCUDPJMUXLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-6-9-10-11-12-13-14-18-34-23-17-16-21(19-24(23)33-8-3)26-25(27(31)35-20(4)5)22(15-7-2)29-28(32)30-26/h16-17,19-20,26H,6-15,18H2,1-5H3,(H2,29,30,32).

What are the key properties of propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 488.67 g/mol, XLogP of 6.57, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(3-ethoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).