2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C27H24Br2N2O4 — CID 166345251

IUPAC2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)NC1c1ccc(-c2ccccc2Br)cc1
InChIInChI=1S/C27H24Br2N2O4/c1-17-24(26(32)35-16-15-34-2)25(30-27(33)31(17)21-13-11-20(28)12-14-21)19-9-7-18(8-10-19)22-5-3-4-6-23(22)29/h3-14,25H,15-16H2,1-2H3,(H,30,33)
InChIKeyBMYOXMYMLVPOJZ-UHFFFAOYSA-N
MW600.31 g/mol
LogP6.61
Rot. Bonds7

About 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 166345251) has the molecular formula C27H24Br2N2O4 and a molecular weight of 600.31 g/mol. Its IUPAC name is 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID166345251
Molecular FormulaC27H24Br2N2O4
Molecular Weight600.31 g/mol
Exact Mass598.01
IUPAC Name2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)NC1c1ccc(-c2ccccc2Br)cc1
InChIInChI=1S/C27H24Br2N2O4/c1-17-24(26(32)35-16-15-34-2)25(30-27(33)31(17)21-13-11-20(28)12-14-21)19-9-7-18(8-10-19)22-5-3-4-6-23(22)29/h3-14,25H,15-16H2,1-2H3,(H,30,33)
InChIKeyBMYOXMYMLVPOJZ-UHFFFAOYSA-N
XLogP6.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.31
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 25135721
N-(4-Bromo-2-fluorophenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]acetamide
CID 91894955
N-(4-Bromo-3-methylphenyl)-2-[4-(4-methylphenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]acetamide
CID 91894988
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
Ethyl 6-(2-bromo-5-fluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 90733888
1-(4-Bromophenyl)-2-oxo-4-(2-fluorophenyl)-6-ethoxycarbonyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 129745562
Diethyl 3-(4-bromophenyl)-2-oxo-6-(2-fluorophenyl)-1,2,3,6-tetrahydropyrimidine-4,5-dicarboxylate
CID 129746206
Ethyl 4-(2-bromo-5-fluorophenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 139074992
Yikvytbszoqdic-uhfffaoysa-
CID 12574251
Ethyl 4-(4-bromophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 58674230
Ethyl 6-(4-bromophenyl)-4-ethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 89529494
4-(2-Bromo-4-cyano-phenyl)-6-methyl-2-oxo-1-(3-trifluoromethyl-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
CID 118691670

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 166345251) is 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)NC1c1ccc(-c2ccccc2Br)cc1.
What is the InChIKey of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BMYOXMYMLVPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2N2O4/c1-17-24(26(32)35-16-15-34-2)25(30-27(33)31(17)21-13-11-20(28)12-14-21)19-9-7-18(8-10-19)22-5-3-4-6-23(22)29/h3-14,25H,15-16H2,1-2H3,(H,30,33).
What are the key properties of 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 600.31 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 166345251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).