methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate

C22H26BrClN2O3 — CID 139533286

IUPACmethyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC[C@H](C)C1=CN(C23CC(C(=O)OC)(C2)C3)C(=O)NC1(C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C22H26BrClN2O3/c1-5-13(2)15-9-26(22-10-21(11-22,12-22)18(27)29-4)19(28)25-20(15,3)14-6-7-16(23)17(24)8-14/h6-9,13H,5,10-12H2,1-4H3,(H,25,28)/t13-,20?,21?,22?/m0/s1
InChIKeyCFOLDLDJEUSVGV-LNNCNRTCSA-N
MW481.82 g/mol
LogP5.37
Rot. Bonds5

About methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 139533286) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID139533286
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Namemethyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC[C@H](C)C1=CN(C23CC(C(=O)OC)(C2)C3)C(=O)NC1(C)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C22H26BrClN2O3/c1-5-13(2)15-9-26(22-10-21(11-22,12-22)18(27)29-4)19(28)25-20(15,3)14-6-7-16(23)17(24)8-14/h6-9,13H,5,10-12H2,1-4H3,(H,25,28)/t13-,20?,21?,22?/m0/s1
InChIKeyCFOLDLDJEUSVGV-LNNCNRTCSA-N
XLogP5.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Related Compounds

3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 121465755
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid
CID 121465716
3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121467439
ethyl 3-[(6S)-6-[3-chloro-4-(cyclopentylidenemethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
CID 121404028
3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146709374
3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465642
3-[(6S)-6-(3-chloro-4-cyclopentylsulfonylphenyl)-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
CID 121465660
3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 121404335
(5S)-5-(3,4-dichlorophenyl)-5-methyl-3-(2-propan-2-yloxyethyl)imidazolidine-2,4-dione
CID 51933134
methyl 1-(3-chloro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842813
methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate
CID 139530208
methyl 3-[4-(4-chlorophenyl)-2-oxopyrrolidin-1-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 155254772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 139533286) is methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate is CC[C@H](C)C1=CN(C23CC(C(=O)OC)(C2)C3)C(=O)NC1(C)c1ccc(Br)c(Cl)c1.
What is the InChIKey of methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is CFOLDLDJEUSVGV-LNNCNRTCSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-5-13(2)15-9-26(22-10-21(11-22,12-22)18(27)29-4)19(28)25-20(15,3)14-6-7-16(23)17(24)8-14/h6-9,13H,5,10-12H2,1-4H3,(H,25,28)/t13-,20?,21?,22?/m0/s1.
What are the key properties of methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 481.82 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(4-bromo-3-chlorophenyl)-5-[(2S)-butan-2-yl]-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 139533286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).