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

C19H23BrN2O5 — CID 7088984

IUPAC[(2S)-2-methylpentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc2c(cc1Br)OCO2
InChIInChI=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
InChIKeyOAVZHJPJKVQRTE-BTDLBPIBSA-N
MW439.31 g/mol
LogP3.79
Rot. Bonds6

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

[(2S)-2-methylpentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7088984) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is [(2S)-2-methylpentyl] (4R)-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] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7088984
Molecular FormulaC19H23BrN2O5
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Name[(2S)-2-methylpentyl] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc2c(cc1Br)OCO2
InChIInChI=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
InChIKeyOAVZHJPJKVQRTE-BTDLBPIBSA-N
XLogP3.79
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpentyl] (4R)-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] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7088984) is [(2S)-2-methylpentyl] (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 [(2S)-2-methylpentyl] (4R)-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] (4R)-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] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OAVZHJPJKVQRTE-BTDLBPIBSA-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] (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(2S)-2-methylpentyl] (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 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] (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 7088984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).