methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H38N2O5 — CID 110846867

About methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846867) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110846867
• Molecular Formula: C25H38N2O5
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.28
• IUPAC Name: methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCCCCCCOc1ccc(C2NC(=O)NC(CCC)=C2C(=O)OC)cc1OC
• InChI: InChI=1S/C25H38N2O5/c1-5-7-8-9-10-11-12-16-32-20-15-14-18(17-21(20)30-3)23-22(24(28)31-4)19(13-6-2)26-25(29)27-23/h14-15,17,23H,5-13,16H2,1-4H3,(H2,26,27,29)
• InChIKey: NHHWREGMAKJKDL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.41
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 methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846867) is methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCCCCOc1ccc(C2NC(=O)NC(CCC)=C2C(=O)OC)cc1OC.

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

The InChIKey is NHHWREGMAKJKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-5-7-8-9-10-11-12-16-32-20-15-14-18(17-21(20)30-3)23-22(24(28)31-4)19(13-6-2)26-25(29)27-23/h14-15,17,23H,5-13,16H2,1-4H3,(H2,26,27,29).

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

methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-methoxy-4-nonoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).