3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid

C14H13BrN2O3 — CID 116833984

IUPAC3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid
SMILESCOc1ccc(Br)cc1C(CC(=O)O)c1ccncn1
InChIInChI=1S/C14H13BrN2O3/c1-20-13-3-2-9(15)6-11(13)10(7-14(18)19)12-4-5-16-8-17-12/h2-6,8,10H,7H2,1H3,(H,18,19)
InChIKeyYNMKHWQFSGOQCN-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.85
Rot. Bonds5

About 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid

3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid (PubChem CID 116833984) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid
PubChem CID116833984
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid
SMILESCOc1ccc(Br)cc1C(CC(=O)O)c1ccncn1
InChIInChI=1S/C14H13BrN2O3/c1-20-13-3-2-9(15)6-11(13)10(7-14(18)19)12-4-5-16-8-17-12/h2-6,8,10H,7H2,1H3,(H,18,19)
InChIKeyYNMKHWQFSGOQCN-UHFFFAOYSA-N
XLogP2.85
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
CID 103440278
2-(5-bromo-2-methoxyphenyl)-N-methyl-1-pyrimidin-4-ylethanamine
CID 63987280
3-pyrimidin-4-ylbutanoic acid
CID 82597054
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
CID 116956001
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea
CID 86779098
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
CID 78955615
5-amino-5-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116940685
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid (CID 116833984) is 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid is COc1ccc(Br)cc1C(CC(=O)O)c1ccncn1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid?
The InChIKey is YNMKHWQFSGOQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-20-13-3-2-9(15)6-11(13)10(7-14(18)19)12-4-5-16-8-17-12/h2-6,8,10H,7H2,1H3,(H,18,19).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid?
3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid has a molecular weight of 337.17 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid is sourced from PubChem (CID 116833984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).