cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23BrN2O5 — CID 3302005

IUPACcyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2)c1Br
InChIInChI=1S/C19H23BrN2O5/c1-10-14(18(23)27-11-6-4-5-7-11)17(22-19(24)21-10)15-12(25-2)8-9-13(26-3)16(15)20/h8-9,11,17H,4-7H2,1-3H3,(H2,21,22,24)
InChIKeyKKQNEEMHLLZGTA-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.58
Rot. Bonds5

About cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3302005) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3302005
Molecular FormulaC19H23BrN2O5
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Namecyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2)c1Br
InChIInChI=1S/C19H23BrN2O5/c1-10-14(18(23)27-11-6-4-5-7-11)17(22-19(24)21-10)15-12(25-2)8-9-13(26-3)16(15)20/h8-9,11,17H,4-7H2,1-3H3,(H2,21,22,24)
InChIKeyKKQNEEMHLLZGTA-UHFFFAOYSA-N
XLogP3.58
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclooctyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847243
cyclohexyl (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691145
cyclohexyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099412
cyclopentyl (4S)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1070063
cyclopentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917300
cyclooctyl 4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847491
cyclooctyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036138
cycloheptyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854808
cyclooctyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093332
cyclohexyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2916884
cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722645
cyclopentyl 4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2966309

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3302005) is cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(OC)c(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2)c1Br.
What is the InChIKey of cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KKQNEEMHLLZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O5/c1-10-14(18(23)27-11-6-4-5-7-11)17(22-19(24)21-10)15-12(25-2)8-9-13(26-3)16(15)20/h8-9,11,17H,4-7H2,1-3H3,(H2,21,22,24).
What are the key properties of cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(2-bromo-3,6-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3302005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).