3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

C15H15BrN2O3 — CID 43327669

IUPAC3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(-c2cccc(Br)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-9-13(6-7-14(19)20)10(2)18(15(21)17-9)12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyIOBUADAYIYSGHE-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.63
Rot. Bonds4

About 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 43327669) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID43327669
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(-c2cccc(Br)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-9-13(6-7-14(19)20)10(2)18(15(21)17-9)12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,19,20)
InChIKeyIOBUADAYIYSGHE-UHFFFAOYSA-N
XLogP2.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 60784808
2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145217
3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63276901
3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 61467683
2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61477421
2-[1-(5-bromo-2-methylphenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43806571
3-(3-bromophenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 82308012
3-[3-(3-bromophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 82274156
2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43347467
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61410377
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-(1-butyl-4,6-dimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43327690

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 43327669) is 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(-c2cccc(Br)c2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is IOBUADAYIYSGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-9-13(6-7-14(19)20)10(2)18(15(21)17-9)12-5-3-4-11(16)8-12/h3-5,8H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 351.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 43327669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).