5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid

C8H10BrN3O2 — CID 43829371

IUPAC5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)Nc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C8H10BrN3O2/c1-4(2)11-8-10-3-5(9)6(12-8)7(13)14/h3-4H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyKGIIUYSPRJHUJG-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.76
Rot. Bonds3

About 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid

5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid (PubChem CID 43829371) has the molecular formula C8H10BrN3O2 and a molecular weight of 260.09 g/mol. Its IUPAC name is 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
PubChem CID43829371
Molecular FormulaC8H10BrN3O2
Molecular Weight260.09 g/mol
Exact Mass259.00
IUPAC Name5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
SMILESCC(C)Nc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C8H10BrN3O2/c1-4(2)11-8-10-3-5(9)6(12-8)7(13)14/h3-4H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyKGIIUYSPRJHUJG-UHFFFAOYSA-N
XLogP1.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid
CID 291786
5-Bromo-2-methanesulfonylpyrimidine-4-carboxylic acid
CID 4913384
2-Aminopyrimidine-4-carboxylic acid
CID 247194
5-Bromo-2-methylpyrimidine-4-carboxylic acid
CID 256210
Ethyl 5-bromopyrimidine-4-carboxylate
CID 21329195
5-Bromo-2-(propan-2-yl)pyrimidine-4-carboxylic acid
CID 67299898
5-Bromopyrimidine-4-carboxylic acid
CID 21329200
5-Bromo-2-(methylamino)pyrimidine-4-carboxylic acid
CID 43829306
Methyl 5-bromo-2-(methylamino)pyrimidine-4-carboxylate
CID 57500639
5-Bromo-2-cyclopropylpyrimidine-4-carboxylic acid
CID 67352245
2-Amino-5-methylpyrimidine-4-carboxylic acid
CID 68795502
Methyl 2-amino-5-bromopyrimidine-4-carboxylate
CID 23657888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid (CID 43829371) is 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid is CC(C)Nc1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
The InChIKey is KGIIUYSPRJHUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O2/c1-4(2)11-8-10-3-5(9)6(12-8)7(13)14/h3-4H,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid?
5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid has a molecular weight of 260.09 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(propan-2-ylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 43829371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).