cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H25BrN2O5 — CID 7108825

IUPACcyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1O
InChIInChI=1S/C20H25BrN2O5/c1-4-27-15-10-12(9-14(21)18(15)24)17-16(11(2)23(3)20(26)22-17)19(25)28-13-7-5-6-8-13/h9-10,13,17,24H,4-8H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyMZZBBSFHRBZEOS-QGZVFWFLSA-N
MW453.33 g/mol
LogP4.01
Rot. Bonds5

About cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7108825) has the molecular formula C20H25BrN2O5 and a molecular weight of 453.33 g/mol. Its IUPAC name is cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7108825
Molecular FormulaC20H25BrN2O5
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Namecyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1O
InChIInChI=1S/C20H25BrN2O5/c1-4-27-15-10-12(9-14(21)18(15)24)17-16(11(2)23(3)20(26)22-17)19(25)28-13-7-5-6-8-13/h9-10,13,17,24H,4-8H2,1-3H3,(H,22,26)/t17-/m1/s1
InChIKeyMZZBBSFHRBZEOS-QGZVFWFLSA-N
XLogP4.01
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864495
cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3112556
ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039
methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2221662
propan-2-yl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 993794
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524
benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1104920
methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348
cyclooctyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036138
methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
cyclohexyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94855901

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 7108825) is cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1O.
What is the InChIKey of cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MZZBBSFHRBZEOS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25BrN2O5/c1-4-27-15-10-12(9-14(21)18(15)24)17-16(11(2)23(3)20(26)22-17)19(25)28-13-7-5-6-8-13/h9-10,13,17,24H,4-8H2,1-3H3,(H,22,26)/t17-/m1/s1.
What are the key properties of cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 453.33 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7108825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).