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

C14H12BrFN2O3 — CID 107000017

IUPAC2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid
SMILESCOc1nc(C(Cc2ccc(F)cc2)C(=O)O)ncc1Br
InChIInChI=1S/C14H12BrFN2O3/c1-21-13-11(15)7-17-12(18-13)10(14(19)20)6-8-2-4-9(16)5-3-8/h2-5,7,10H,6H2,1H3,(H,19,20)
InChIKeyBPLJXDRXLRPPBL-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.80
Rot. Bonds5

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

2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid (PubChem CID 107000017) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid
PubChem CID107000017
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid
SMILESCOc1nc(C(Cc2ccc(F)cc2)C(=O)O)ncc1Br
InChIInChI=1S/C14H12BrFN2O3/c1-21-13-11(15)7-17-12(18-13)10(14(19)20)6-8-2-4-9(16)5-3-8/h2-5,7,10H,6H2,1H3,(H,19,20)
InChIKeyBPLJXDRXLRPPBL-UHFFFAOYSA-N
XLogP2.80
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
CID 107000020
2-(5-fluoropyrimidin-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 104606826
3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
CID 104606821
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
(2R)-3-(4-fluorophenyl)-2-(2-methoxyphenyl)propanoic acid
CID 42051191
3-(4-fluorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572984
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
2-(2-bromophenyl)-3-(4-methoxyphenyl)propanoic acid
CID 79439722
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
3-(4-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572566
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid (CID 107000017) is 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid is COc1nc(C(Cc2ccc(F)cc2)C(=O)O)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is BPLJXDRXLRPPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-13-11(15)7-17-12(18-13)10(14(19)20)6-8-2-4-9(16)5-3-8/h2-5,7,10H,6H2,1H3,(H,19,20).
What are the key properties of 2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid?
2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 355.16 g/mol, XLogP of 2.80, 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-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 107000017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).