[(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23BrN2O5 — CID 7088985

About [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7088985) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7088985
• Molecular Formula: C19H23BrN2O5
• Molecular Weight: 439.31 g/mol
• Exact Mass: 438.08
• IUPAC Name: [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc2c(cc1Br)OCO2
• InChI: InChI=1S/C19H23BrN2O5/c1-4-5-10(2)8-25-18(23)16-11(3)21-19(24)22-17(16)12-6-14-15(7-13(12)20)27-9-26-14/h6-7,10,17H,4-5,8-9H2,1-3H3,(H2,21,22,24)/t10-,17+/m0/s1
• InChIKey: OAVZHJPJKVQRTE-DYZYQPBXSA-N
• XLogP: 3.79
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.31
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7088985) is [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc2c(cc1Br)OCO2.

What is the InChIKey of [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is OAVZHJPJKVQRTE-DYZYQPBXSA-N. The full InChI is InChI=1S/C19H23BrN2O5/c1-4-5-10(2)8-25-18(23)16-11(3)21-19(24)22-17(16)12-6-14-15(7-13(12)20)27-9-26-14/h6-7,10,17H,4-5,8-9H2,1-3H3,(H2,21,22,24)/t10-,17+/m0/s1.

What are the key properties of [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

[(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methylpentyl] (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7088985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).