2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid

C13H12BrN3O2 — CID 107636038

IUPAC2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2cccc(Br)c2C)ncc1C(=O)O
InChIInChI=1S/C13H12BrN3O2/c1-7-10(14)4-3-5-11(7)17-13-15-6-9(12(18)19)8(2)16-13/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyYONUPAZUVHAOQL-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.30
Rot. Bonds3

About 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid

2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 107636038) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid
PubChem CID107636038
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Nc2cccc(Br)c2C)ncc1C(=O)O
InChIInChI=1S/C13H12BrN3O2/c1-7-10(14)4-3-5-11(7)17-13-15-6-9(12(18)19)8(2)16-13/h3-6H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyYONUPAZUVHAOQL-UHFFFAOYSA-N
XLogP3.30
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid (CID 107636038) is 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Nc2cccc(Br)c2C)ncc1C(=O)O.
What is the InChIKey of 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is YONUPAZUVHAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-7-10(14)4-3-5-11(7)17-13-15-6-9(12(18)19)8(2)16-13/h3-6H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid?
2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylanilino)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 107636038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).