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

C21H21BrN2O6 — CID 110845853

IUPACmethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C21H21BrN2O6/c1-27-13-7-5-11(6-8-13)17-16(20(25)30-4)18(24-21(26)23-17)12-9-14(22)19(29-3)15(10-12)28-2/h5-10,18H,1-4H3,(H2,23,24,26)
InChIKeyLUESTEDVZGBXAT-UHFFFAOYSA-N
MW477.31 g/mol
LogP3.41
Rot. Bonds6

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

methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845853) has the molecular formula C21H21BrN2O6 and a molecular weight of 477.31 g/mol. Its IUPAC name is methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845853
Molecular FormulaC21H21BrN2O6
Molecular Weight477.31 g/mol
Exact Mass476.06
IUPAC Namemethyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C21H21BrN2O6/c1-27-13-7-5-11(6-8-13)17-16(20(25)30-4)18(24-21(26)23-17)12-9-14(22)19(29-3)15(10-12)28-2/h5-10,18H,1-4H3,(H2,23,24,26)
InChIKeyLUESTEDVZGBXAT-UHFFFAOYSA-N
XLogP3.41
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844271
methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846373
methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845437
methyl 6-(4-methoxyphenyl)-4-(4-methoxy-3-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843661
methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845016
methyl 4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844082
methyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 981709
methyl 4-(4-hydroxy-3-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842939
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
methyl 6-(4-methoxyphenyl)-4-(3-methoxy-2-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843558
methyl (4S)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1329184
propan-2-yl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843774

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845853) is methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LUESTEDVZGBXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O6/c1-27-13-7-5-11(6-8-13)17-16(20(25)30-4)18(24-21(26)23-17)12-9-14(22)19(29-3)15(10-12)28-2/h5-10,18H,1-4H3,(H2,23,24,26).
What are the key properties of methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 477.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).