oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C18H19BrN2O6 — CID 170921318

IUPACoxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2cc3c(cc2Br)OCO3)C1C(=O)OCC1CCCO1
InChIInChI=1S/C18H19BrN2O6/c1-9-15(17(22)25-7-10-3-2-4-24-10)16(21-18(23)20-9)11-5-13-14(6-12(11)19)27-8-26-13/h5-6,10,15-16H,2-4,7-8H2,1H3,(H,21,23)
InChIKeyBEZPEVALYBKOEK-UHFFFAOYSA-N
MW439.26 g/mol
LogP2.74
Rot. Bonds4

About oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921318) has the molecular formula C18H19BrN2O6 and a molecular weight of 439.26 g/mol. Its IUPAC name is oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921318
Molecular FormulaC18H19BrN2O6
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC Nameoxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2cc3c(cc2Br)OCO3)C1C(=O)OCC1CCCO1
InChIInChI=1S/C18H19BrN2O6/c1-9-15(17(22)25-7-10-3-2-4-24-10)16(21-18(23)20-9)11-5-13-14(6-12(11)19)27-8-26-13/h5-6,10,15-16H,2-4,7-8H2,1H3,(H,21,23)
InChIKeyBEZPEVALYBKOEK-UHFFFAOYSA-N
XLogP2.74
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-oxolan-2-yl]methyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7564169
cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921371
1,3-benzodioxol-5-ylmethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921422
2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921122
1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170922116
[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94854402
cyclooctyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921400
oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2966209
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037136
[(2R)-oxan-2-yl]methyl (3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 95571615

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921318) is oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=O)NC(c2cc3c(cc2Br)OCO3)C1C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BEZPEVALYBKOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O6/c1-9-15(17(22)25-7-10-3-2-4-24-10)16(21-18(23)20-9)11-5-13-14(6-12(11)19)27-8-26-13/h5-6,10,15-16H,2-4,7-8H2,1H3,(H,21,23).
What are the key properties of oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 439.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).