2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H30N2O6 — CID 7103018

About 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7103018) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7103018
• Molecular Formula: C21H30N2O6
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.21
• IUPAC Name: 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)cc1OC
• InChI: InChI=1S/C21H30N2O6/c1-6-9-28-16-8-7-15(12-17(16)26-5)19-18(14(4)22-21(25)23-19)20(24)29-11-10-27-13(2)3/h7-8,12-13,19H,6,9-11H2,1-5H3,(H2,22,23,25)/t19-/m1/s1
• InChIKey: SSGDWFSNUXAYIC-LJQANCHMSA-N
• XLogP: 3.08
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7103018) is 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)cc1OC.

What is the InChIKey of 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is SSGDWFSNUXAYIC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-6-9-28-16-8-7-15(12-17(16)26-5)19-18(14(4)22-21(25)23-19)20(24)29-11-10-27-13(2)3/h7-8,12-13,19H,6,9-11H2,1-5H3,(H2,22,23,25)/t19-/m1/s1.

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

2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7103018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).