4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid

C15H15BrN2O2 — CID 116894139

IUPAC4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid
SMILESCc1cc(-c2ccc(Br)cc2)nc(CCCC(=O)O)n1
InChIInChI=1S/C15H15BrN2O2/c1-10-9-13(11-5-7-12(16)8-6-11)18-14(17-10)3-2-4-15(19)20/h5-9H,2-4H2,1H3,(H,19,20)
InChIKeyJDMAIZXYMKYNOO-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.62
Rot. Bonds5

About 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid

4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid (PubChem CID 116894139) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid
PubChem CID116894139
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid
SMILESCc1cc(-c2ccc(Br)cc2)nc(CCCC(=O)O)n1
InChIInChI=1S/C15H15BrN2O2/c1-10-9-13(11-5-7-12(16)8-6-11)18-14(17-10)3-2-4-15(19)20/h5-9H,2-4H2,1H3,(H,19,20)
InChIKeyJDMAIZXYMKYNOO-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
CID 98020477
3-(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)propanoic acid
CID 116894124
4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
CID 116894140
[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methanethiol
CID 116894484
4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butan-2-amine
CID 116893049
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
N-[[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]methyl]propan-2-amine
CID 116893210
N-methyl-3-(4-methyl-6-phenylpyrimidin-2-yl)propan-1-amine
CID 116892926
4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid
CID 116899863
3-[4-(3-bromophenyl)-6-methylpyrimidin-2-yl]propan-1-amine
CID 116892905
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
3-[4-(5-bromo-2-fluorophenyl)-6-methylpyrimidin-2-yl]propan-1-amine
CID 116892899

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid?
The IUPAC name of 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid (CID 116894139) is 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid is Cc1cc(-c2ccc(Br)cc2)nc(CCCC(=O)O)n1.
What is the InChIKey of 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid?
The InChIKey is JDMAIZXYMKYNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-9-13(11-5-7-12(16)8-6-11)18-14(17-10)3-2-4-15(19)20/h5-9H,2-4H2,1H3,(H,19,20).
What are the key properties of 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid?
4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-6-methylpyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116894139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).