methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate

C6H8BrN3O2 — CID 151382577

IUPACmethyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1N=C(Br)C=CN1N
InChIInChI=1S/C6H8BrN3O2/c1-12-6(11)5-9-4(7)2-3-10(5)8/h2-3,5H,8H2,1H3
InChIKeyOSSQWVLZTBHLFW-UHFFFAOYSA-N
MW234.05 g/mol
LogP-0.02
Rot. Bonds1

About methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate

methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate (PubChem CID 151382577) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate
PubChem CID151382577
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Namemethyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1N=C(Br)C=CN1N
InChIInChI=1S/C6H8BrN3O2/c1-12-6(11)5-9-4(7)2-3-10(5)8/h2-3,5H,8H2,1H3
InChIKeyOSSQWVLZTBHLFW-UHFFFAOYSA-N
XLogP-0.02
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate (CID 151382577) is methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate is COC(=O)C1N=C(Br)C=CN1N.
What is the InChIKey of methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate?
The InChIKey is OSSQWVLZTBHLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-12-6(11)5-9-4(7)2-3-10(5)8/h2-3,5H,8H2,1H3.
What are the key properties of methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate?
methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate has a molecular weight of 234.05 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-bromo-2H-pyrimidine-2-carboxylate is sourced from PubChem (CID 151382577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).