benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H21BrN2O5 — CID 1104920

IUPACbenzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C21H21BrN2O5/c1-12-17(20(26)29-11-13-7-5-4-6-8-13)18(23-21(27)24(12)2)14-9-15(22)19(25)16(10-14)28-3/h4-10,18,25H,11H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyFVYOXCKERZQTJN-GOSISDBHSA-N
MW461.31 g/mol
LogP3.88
Rot. Bonds5

About benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1104920) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1104920
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Namebenzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O
InChIInChI=1S/C21H21BrN2O5/c1-12-17(20(26)29-11-13-7-5-4-6-8-13)18(23-21(27)24(12)2)14-9-15(22)19(25)16(10-14)28-3/h4-10,18,25H,11H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyFVYOXCKERZQTJN-GOSISDBHSA-N
XLogP3.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039
cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3112556
propan-2-yl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 993794
2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2882499
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 1038416
cyclopentyl 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864495
cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7108825
methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(carboxymethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 69128249
prop-2-enyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7034949
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
benzyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 162677330

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1104920) is benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O.
What is the InChIKey of benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FVYOXCKERZQTJN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-12-17(20(26)29-11-13-7-5-4-6-8-13)18(23-21(27)24(12)2)14-9-15(22)19(25)16(10-14)28-3/h4-10,18,25H,11H2,1-3H3,(H,23,27)/t18-/m1/s1.
What are the key properties of benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1104920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).