methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21BrN2O5 — CID 110846373

IUPACmethyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC)cc(Br)c1OC
InChIInChI=1S/C21H21BrN2O5/c1-4-29-15-11-13(10-14(22)19(15)27-2)18-16(20(25)28-3)17(23-21(26)24-18)12-8-6-5-7-9-12/h5-11,18H,4H2,1-3H3,(H2,23,24,26)
InChIKeyQSFMUHMYTNQWTJ-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.79
Rot. Bonds6

About methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846373) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846373
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Namemethyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC)cc(Br)c1OC
InChIInChI=1S/C21H21BrN2O5/c1-4-29-15-11-13(10-14(22)19(15)27-2)18-16(20(25)28-3)17(23-21(26)24-18)12-8-6-5-7-9-12/h5-11,18H,4H2,1-3H3,(H2,23,24,26)
InChIKeyQSFMUHMYTNQWTJ-UHFFFAOYSA-N
XLogP3.79
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845853
methyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844197
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
methyl 4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844082
methyl 4-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844271
propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845084
methyl 4-(3-bromophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843357
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845655
methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847522
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299
methyl (4S)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1329184

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846373) is methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(=O)OC)cc(Br)c1OC.
What is the InChIKey of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QSFMUHMYTNQWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-4-29-15-11-13(10-14(22)19(15)27-2)18-16(20(25)28-3)17(23-21(26)24-18)12-8-6-5-7-9-12/h5-11,18H,4H2,1-3H3,(H2,23,24,26).
What are the key properties of methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).