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

C18H21BrN2O4 — CID 2966209

IUPACoxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)c(Br)c2)NC(=O)N1
InChIInChI=1S/C18H21BrN2O4/c1-10-5-6-12(8-14(10)19)16-15(11(2)20-18(23)21-16)17(22)25-9-13-4-3-7-24-13/h5-6,8,13,16H,3-4,7,9H2,1-2H3,(H2,20,21,23)
InChIKeyRVINEJWTJMCPJE-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.11
Rot. Bonds4

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

oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2966209) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2966209
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Nameoxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)c(Br)c2)NC(=O)N1
InChIInChI=1S/C18H21BrN2O4/c1-10-5-6-12(8-14(10)19)16-15(11(2)20-18(23)21-16)17(22)25-9-13-4-3-7-24-13/h5-6,8,13,16H,3-4,7,9H2,1-2H3,(H2,20,21,23)
InChIKeyRVINEJWTJMCPJE-UHFFFAOYSA-N
XLogP3.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-oxolan-2-yl]methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 715588
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168
[(2S)-oxolan-2-yl]methyl (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1117674
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443881
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443880
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1267428
[(2S)-oxolan-2-yl]methyl (4S)-6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1262308
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110555
oxolan-2-ylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854515
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
cyclohexylmethyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068633

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2966209) is oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)c(Br)c2)NC(=O)N1.
What is the InChIKey of oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RVINEJWTJMCPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-10-5-6-12(8-14(10)19)16-15(11(2)20-18(23)21-16)17(22)25-9-13-4-3-7-24-13/h5-6,8,13,16H,3-4,7,9H2,1-2H3,(H2,20,21,23).
What are the key properties of oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 409.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-(3-bromo-4-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2966209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).