2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid

C13H11BrN2O3 — CID 116899794

IUPAC2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
SMILESCOc1ccc(-c2ccnc(CC(=O)O)n2)cc1Br
InChIInChI=1S/C13H11BrN2O3/c1-19-11-3-2-8(6-9(11)14)10-4-5-15-12(16-10)7-13(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyHPYSKKQRQHJVOK-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.54
Rot. Bonds4

About 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid

2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid (PubChem CID 116899794) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
PubChem CID116899794
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
SMILESCOc1ccc(-c2ccnc(CC(=O)O)n2)cc1Br
InChIInChI=1S/C13H11BrN2O3/c1-19-11-3-2-8(6-9(11)14)10-4-5-15-12(16-10)7-13(17)18/h2-6H,7H2,1H3,(H,17,18)
InChIKeyHPYSKKQRQHJVOK-UHFFFAOYSA-N
XLogP2.54
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]methanethiol
CID 116900340
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid
CID 82391246
2-[4-(3-ethyl-4-methoxyphenyl)pyrimidin-2-yl]ethanol
CID 116899575
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one
CID 116901573
1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966426
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]propan-1-amine
CID 116897844
2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
CID 84606320
[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]methanamine
CID 82475463
2-[4-(3-ethyl-4-methoxyphenyl)pyrimidin-2-yl]ethanamine
CID 96664973
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490190
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid (CID 116899794) is 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid is COc1ccc(-c2ccnc(CC(=O)O)n2)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid?
The InChIKey is HPYSKKQRQHJVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-19-11-3-2-8(6-9(11)14)10-4-5-15-12(16-10)7-13(17)18/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid?
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid has a molecular weight of 323.15 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 116899794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).