2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid

C14H12Br2N2O3 — CID 107000020

IUPAC2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
SMILESCOc1nc(C(Cc2cccc(Br)c2)C(=O)O)ncc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-21-13-11(16)7-17-12(18-13)10(14(19)20)6-8-3-2-4-9(15)5-8/h2-5,7,10H,6H2,1H3,(H,19,20)
InChIKeyOKJBXQVHMOEPRJ-UHFFFAOYSA-N
MW416.07 g/mol
LogP3.42
Rot. Bonds5

About 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid

2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid (PubChem CID 107000020) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
PubChem CID107000020
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
SMILESCOc1nc(C(Cc2cccc(Br)c2)C(=O)O)ncc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-21-13-11(16)7-17-12(18-13)10(14(19)20)6-8-3-2-4-9(15)5-8/h2-5,7,10H,6H2,1H3,(H,19,20)
InChIKeyOKJBXQVHMOEPRJ-UHFFFAOYSA-N
XLogP3.42
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid
CID 107000017
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
3-(3-bromophenyl)-2-(2-methyl-4-pyridinyl)propanoic acid
CID 113482995
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
3-(3-bromophenyl)-2-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 104573231
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
3-(3-chlorophenyl)-2-(5-methylpyrimidin-2-yl)propanoic acid
CID 104573378
3-(3-bromophenyl)-2-(4-methoxy-1,3-thiazol-2-yl)-1-phenylpropan-1-one
CID 173263268
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
2-(5-fluoropyrimidin-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 104606826
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid?
The IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid (CID 107000020) is 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid is COc1nc(C(Cc2cccc(Br)c2)C(=O)O)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid?
The InChIKey is OKJBXQVHMOEPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-21-13-11(16)7-17-12(18-13)10(14(19)20)6-8-3-2-4-9(15)5-8/h2-5,7,10H,6H2,1H3,(H,19,20).
What are the key properties of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid?
2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid has a molecular weight of 416.07 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 107000020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).