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

C21H27BrN2O5 — CID 3112556

IUPACcycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OC2CCCCCC2)cc(Br)c1O
InChIInChI=1S/C21H27BrN2O5/c1-12-17(20(26)29-14-8-6-4-5-7-9-14)18(23-21(27)24(12)2)13-10-15(22)19(25)16(11-13)28-3/h10-11,14,18,25H,4-9H2,1-3H3,(H,23,27)
InChIKeyWJXTWRIYGOCABD-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.40
Rot. Bonds4

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

cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3112556) has the molecular formula C21H27BrN2O5 and a molecular weight of 467.36 g/mol. Its IUPAC name is cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namecycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3112556
Molecular FormulaC21H27BrN2O5
Molecular Weight467.36 g/mol
Exact Mass466.11
IUPAC Namecycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OC2CCCCCC2)cc(Br)c1O
InChIInChI=1S/C21H27BrN2O5/c1-12-17(20(26)29-14-8-6-4-5-7-9-14)18(23-21(27)24(12)2)13-10-15(22)19(25)16(11-13)28-3/h10-11,14,18,25H,4-9H2,1-3H3,(H,23,27)
InChIKeyWJXTWRIYGOCABD-UHFFFAOYSA-N
XLogP4.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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
cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7108825
ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039
propan-2-yl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 993794
cyclooctyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036138
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
cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049419
[(1R,3S)-3-methylcyclohexyl] (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093777
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(carboxymethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 69128249
methyl (6S)-6-(4-hydroxy-3-methoxy-5-nitrophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310374

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3112556) is cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OC2CCCCCC2)cc(Br)c1O.
What is the InChIKey of cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WJXTWRIYGOCABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5/c1-12-17(20(26)29-14-8-6-4-5-7-9-14)18(23-21(27)24(12)2)13-10-15(22)19(25)16(11-13)28-3/h10-11,14,18,25H,4-9H2,1-3H3,(H,23,27).
What are the key properties of cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 467.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3112556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).