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

C19H21BrN2O5 — CID 6974052

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

[(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6974052) has the molecular formula C19H21BrN2O5 and a molecular weight of 437.29 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 6974052
• Molecular Formula: C19H21BrN2O5
• Molecular Weight: 437.29 g/mol
• Exact Mass: 436.06
• IUPAC Name: [(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1
• InChI: InChI=1S/C19H21BrN2O5/c1-9-4-3-5-13(9)27-18(23)16-10(2)21-19(24)22-17(16)11-6-14-15(7-12(11)20)26-8-25-14/h6-7,9,13,17H,3-5,8H2,1-2H3,(H2,21,22,24)/t9-,13+,17-/m0/s1
• InChIKey: PXOBGQLVURFQNO-VSQKUCPKSA-N
• XLogP: 3.54
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.29
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6974052) is [(1R,2S)-2-methylcyclopentyl] (4R)-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 [(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for [(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1.

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

The InChIKey is PXOBGQLVURFQNO-VSQKUCPKSA-N. The full InChI is InChI=1S/C19H21BrN2O5/c1-9-4-3-5-13(9)27-18(23)16-10(2)21-19(24)22-17(16)11-6-14-15(7-12(11)20)26-8-25-14/h6-7,9,13,17H,3-5,8H2,1-2H3,(H2,21,22,24)/t9-,13+,17-/m0/s1.

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

[(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 437.29 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-methylcyclopentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6974052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).