5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid

C13H11BrN2O2 — CID 82168685

IUPAC5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid
SMILESCc1ccc(Cc2ncc(Br)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H11BrN2O2/c1-8-2-4-9(5-3-8)6-11-15-7-10(14)12(16-11)13(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyDLPJKRRASUKMLC-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.84
Rot. Bonds3

About 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid

5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid (PubChem CID 82168685) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid
PubChem CID82168685
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid
SMILESCc1ccc(Cc2ncc(Br)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H11BrN2O2/c1-8-2-4-9(5-3-8)6-11-15-7-10(14)12(16-11)13(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyDLPJKRRASUKMLC-UHFFFAOYSA-N
XLogP2.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 106512229
2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid
CID 83825215
2-[(2-bromophenyl)methyl]-5-methylpyrimidine-4-carboxylic acid
CID 114244985
5-chloro-2-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168616
5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168607
2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62331145
4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551774
7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
CID 174782866
5-bromo-2-[(4-bromophenyl)methyl]-4-chloropyrimidine
CID 66292644
2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid
CID 62331495
5-bromo-2-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 66303664
5-acetyl-2-[2-(4-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
CID 82170383

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid (CID 82168685) is 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid is Cc1ccc(Cc2ncc(Br)c(C(=O)O)n2)cc1.
What is the InChIKey of 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is DLPJKRRASUKMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-8-2-4-9(5-3-8)6-11-15-7-10(14)12(16-11)13(17)18/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid?
5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid has a molecular weight of 307.15 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylphenyl)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).