2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

C14H13BrN2O4 — CID 136827159

IUPAC2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1Br
InChIInChI=1S/C14H13BrN2O4/c1-7-9(6-12(18)19)14(20)17-13(16-7)8-3-4-11(21-2)10(15)5-8/h3-5H,6H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyGTRUFNCCBLXORG-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.14
Rot. Bonds4

About 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136827159) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136827159
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1Br
InChIInChI=1S/C14H13BrN2O4/c1-7-9(6-12(18)19)14(20)17-13(16-7)8-3-4-11(21-2)10(15)5-8/h3-5H,6H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyGTRUFNCCBLXORG-UHFFFAOYSA-N
XLogP2.14
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63611790
2-[2-(3,4-difluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 135970714
2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
CID 84606320
5-bromo-2-(3,4-dimethoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66286164
2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136827172
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
2-(3,4-dimethoxyphenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63611423
2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136791147
2-(4-methyl-6-oxo-2-thiophen-2-yl-1H-pyrimidin-5-yl)acetic acid
CID 135970682
4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 116821473
5-bromo-2-(3-fluoro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66311914
5-bromo-2-(3-chloro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66312310

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136827159) is 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is COc1ccc(-c2nc(C)c(CC(=O)O)c(=O)[nH]2)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is GTRUFNCCBLXORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-7-9(6-12(18)19)14(20)17-13(16-7)8-3-4-11(21-2)10(15)5-8/h3-5H,6H2,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 353.17 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136827159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).