4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid

C23H23BrN2O5 — CID 5461541

IUPAC4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C23H23BrN2O5/c1-15-20(22(29)31-14-16-6-3-2-4-7-16)21(17-9-11-18(24)12-10-17)25-23(30)26(15)13-5-8-19(27)28/h2-4,6-7,9-12,21H,5,8,13-14H2,1H3,(H,25,30)(H,27,28)
InChIKeyOPXNTLLOGOQFCA-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.40
Rot. Bonds8

About 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid

4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 5461541) has the molecular formula C23H23BrN2O5 and a molecular weight of 487.35 g/mol. Its IUPAC name is 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID5461541
Molecular FormulaC23H23BrN2O5
Molecular Weight487.35 g/mol
Exact Mass486.08
IUPAC Name4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O
InChIInChI=1S/C23H23BrN2O5/c1-15-20(22(29)31-14-16-6-3-2-4-7-16)21(17-9-11-18(24)12-10-17)25-23(30)26(15)13-5-8-19(27)28/h2-4,6-7,9-12,21H,5,8,13-14H2,1H3,(H,25,30)(H,27,28)
InChIKeyOPXNTLLOGOQFCA-UHFFFAOYSA-N
XLogP4.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 5461541) is 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCC(=O)O.
What is the InChIKey of 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is OPXNTLLOGOQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O5/c1-15-20(22(29)31-14-16-6-3-2-4-7-16)21(17-9-11-18(24)12-10-17)25-23(30)26(15)13-5-8-19(27)28/h2-4,6-7,9-12,21H,5,8,13-14H2,1H3,(H,25,30)(H,27,28).
What are the key properties of 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 487.35 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-bromophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 5461541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).