methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H17BrN2O5 — CID 17488582

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O5/c1-11-17(19(24)26-2)18(12-3-5-13(21)6-4-12)22-20(25)23(11)14-7-8-15-16(9-14)28-10-27-15/h3-9,18H,10H2,1-2H3,(H,22,25)
InChIKeyBLKACTIZOSTUCM-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.90
Rot. Bonds3

About methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 17488582) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID17488582
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O5/c1-11-17(19(24)26-2)18(12-3-5-13(21)6-4-12)22-20(25)23(11)14-7-8-15-16(9-14)28-10-27-15/h3-9,18H,10H2,1-2H3,(H,22,25)
InChIKeyBLKACTIZOSTUCM-UHFFFAOYSA-N
XLogP3.90
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 27174436
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
2-methoxyethyl (6S)-3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 25498324
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 46839013
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25328481
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42914553
methyl (6R)-4-methyl-3-(4-methylsulfonylphenyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 39822640
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 97022511
2-methoxyethyl 3-(4-bromophenyl)-6-[4-(2-bromophenyl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 166345251
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 17488582) is methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)NC1c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BLKACTIZOSTUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-11-17(19(24)26-2)18(12-3-5-13(21)6-4-12)22-20(25)23(11)14-7-8-15-16(9-14)28-10-27-15/h3-9,18H,10H2,1-2H3,(H,22,25).
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 17488582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).