[(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H32N2O5 — CID 7250752

About [(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7250752) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7250752
• Molecular Formula: C22H32N2O5
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.23
• IUPAC Name: [(2R)-3,3-dimethylbutan-2-yl] (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)O[C@H](C)C(C)(C)C)cc1OC
• InChI: InChI=1S/C22H32N2O5/c1-8-11-28-16-10-9-15(12-17(16)27-7)19-18(13(2)23-21(26)24-19)20(25)29-14(3)22(4,5)6/h9-10,12,14,19H,8,11H2,1-7H3,(H2,23,24,26)/t14-,19-/m1/s1
• InChIKey: ZLDWNGYOTNCRGW-AUUYWEPGSA-N
• XLogP: 4.09
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7250752) is [(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] (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)O[C@H](C)C(C)(C)C)cc1OC.

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

The InChIKey is ZLDWNGYOTNCRGW-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-8-11-28-16-10-9-15(12-17(16)27-7)19-18(13(2)23-21(26)24-19)20(25)29-14(3)22(4,5)6/h9-10,12,14,19H,8,11H2,1-7H3,(H2,23,24,26)/t14-,19-/m1/s1.

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

[(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7250752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).