2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

C13H11BrN2O3 — CID 136791147

IUPAC2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1cc(-c2nc(C)c(C(=O)O)c(=O)[nH]2)ccc1Br
InChIInChI=1S/C13H11BrN2O3/c1-6-5-8(3-4-9(6)14)11-15-7(2)10(13(18)19)12(17)16-11/h3-5H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyPNIWXYJXGFMRRL-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.51
Rot. Bonds2

About 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 136791147) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID136791147
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1cc(-c2nc(C)c(C(=O)O)c(=O)[nH]2)ccc1Br
InChIInChI=1S/C13H11BrN2O3/c1-6-5-8(3-4-9(6)14)11-15-7(2)10(13(18)19)12(17)16-11/h3-5H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyPNIWXYJXGFMRRL-UHFFFAOYSA-N
XLogP2.51
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-2-(4-bromophenyl)-4-methyl-1H-pyrimidin-6-one
CID 137195237
5-bromo-2-(4-bromo-3-methylphenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730042
2-(2-bromofuran-3-yl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136673919
2-(4-fluoro-2-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136873120
2-(4-bromo-3-chlorophenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136954365
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159
2-[3-cyano-4-[(4-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155548420
5-bromo-2-(4-fluoro-3-methylphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66285156
2-(3-bromo-4-methylphenyl)-5-hydroxy-N-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137314858
2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842561
2-(3-chloro-4-methylphenyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136873133
3-(4-bromo-3-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324593

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 136791147) is 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is Cc1cc(-c2nc(C)c(C(=O)O)c(=O)[nH]2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PNIWXYJXGFMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-6-5-8(3-4-9(6)14)11-15-7(2)10(13(18)19)12(17)16-11/h3-5H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136791147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).