5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid

C12H8BrN3O4 — CID 106512151

IUPAC5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C12H8BrN3O4/c1-6-2-3-7(16(19)20)4-8(6)11-14-5-9(13)10(15-11)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyMVDQRQSGAFALPV-UHFFFAOYSA-N
MW338.12 g/mol
LogP2.82
Rot. Bonds3

About 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid

5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid (PubChem CID 106512151) has the molecular formula C12H8BrN3O4 and a molecular weight of 338.12 g/mol. Its IUPAC name is 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid
PubChem CID106512151
Molecular FormulaC12H8BrN3O4
Molecular Weight338.12 g/mol
Exact Mass336.97
IUPAC Name5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C12H8BrN3O4/c1-6-2-3-7(16(19)20)4-8(6)11-14-5-9(13)10(15-11)12(17)18/h2-5H,1H3,(H,17,18)
InChIKeyMVDQRQSGAFALPV-UHFFFAOYSA-N
XLogP2.82
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidin-4-amine
CID 66304278
(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine
CID 103431949
5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 62771216
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
[2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]hydrazine
CID 62250526
N-(5-bromo-4-methyl-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 79736442
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
2-chloro-6-(2-methyl-5-nitrophenyl)pyrazine
CID 168929606
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
1-[2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]butan-2-amine
CID 62758102

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid (CID 106512151) is 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1-c1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is MVDQRQSGAFALPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O4/c1-6-2-3-7(16(19)20)4-8(6)11-14-5-9(13)10(15-11)12(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid?
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 338.12 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106512151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).