2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid

C13H12BrN3O2 — CID 115123702

IUPAC2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N(C)c2ccccc2Br)n1
InChIInChI=1S/C13H12BrN3O2/c1-8-7-10(12(18)19)16-13(15-8)17(2)11-6-4-3-5-9(11)14/h3-7H,1-2H3,(H,18,19)
InChIKeyHYRFNPBWEXYPBX-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.01
Rot. Bonds3

About 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid

2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 115123702) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid
PubChem CID115123702
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N(C)c2ccccc2Br)n1
InChIInChI=1S/C13H12BrN3O2/c1-8-7-10(12(18)19)16-13(15-8)17(2)11-6-4-3-5-9(11)14/h3-7H,1-2H3,(H,18,19)
InChIKeyHYRFNPBWEXYPBX-UHFFFAOYSA-N
XLogP3.01
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-N,4,6-trimethylpyrimidin-2-amine
CID 10062901
2-[(2-bromophenyl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553781
6-methyl-2-(N-methylanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109334971
2-[cyclopropyl(methyl)amino]-6-methylpyrimidine-4-carboxylic acid
CID 107553609
6-methyl-2-[methyl(pentan-3-yl)amino]pyrimidine-4-carboxylic acid
CID 107553644
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553737
N-(2,4-dimethylphenyl)-6-methyl-2-(N-methylanilino)pyrimidine-4-carboxamide
CID 109335215
6-methyl-2-[methyl-(4-methylcyclohexyl)amino]pyrimidine-4-carboxylic acid
CID 107553809
N-(2-methoxyethyl)-6-methyl-2-(N-methylanilino)pyrimidine-4-carboxamide
CID 109323750
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109330622
2-[1-cyclopropylethyl(methyl)amino]-6-methylpyrimidine-4-carboxylic acid
CID 107553650
N-(2-bromo-4-propan-2-ylphenyl)-N,4,6-trimethylpyrimidin-2-amine
CID 10616689

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid (CID 115123702) is 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N(C)c2ccccc2Br)n1.
What is the InChIKey of 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is HYRFNPBWEXYPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-7-10(12(18)19)16-13(15-8)17(2)11-6-4-3-5-9(11)14/h3-7H,1-2H3,(H,18,19).
What are the key properties of 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid?
2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylanilino)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 115123702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).