propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H20N2O5 — CID 842772

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

propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 842772) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 842772
• Molecular Formula: C16H20N2O5
• Molecular Weight: 320.35 g/mol
• Exact Mass: 320.14
• IUPAC Name: propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1ccc(O)c([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)c1
• InChI: InChI=1S/C16H20N2O5/c1-8(2)23-15(20)13-9(3)17-16(21)18-14(13)11-7-10(22-4)5-6-12(11)19/h5-8,14,19H,1-4H3,(H2,17,18,21)/t14-/m1/s1
• InChIKey: LIPYFDFRQRCJGS-CQSZACIVSA-N
• XLogP: 1.98
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.35
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 842772) is propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(O)c([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)c1.

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

The InChIKey is LIPYFDFRQRCJGS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-8(2)23-15(20)13-9(3)17-16(21)18-14(13)11-7-10(22-4)5-6-12(11)19/h5-8,14,19H,1-4H3,(H2,17,18,21)/t14-/m1/s1.

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

propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R)-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 842772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).