methyl 4-amino-5-bromopyrimidine-2-carboxylate

C6H6BrN3O2 — CID 66301622

IUPACmethyl 4-amino-5-bromopyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)c(N)n1
InChIInChI=1S/C6H6BrN3O2/c1-12-6(11)5-9-2-3(7)4(8)10-5/h2H,1H3,(H2,8,9,10)
InChIKeyQFPMDKUCSXAQLF-UHFFFAOYSA-N
MW232.04 g/mol
LogP0.61
Rot. Bonds1

About methyl 4-amino-5-bromopyrimidine-2-carboxylate

methyl 4-amino-5-bromopyrimidine-2-carboxylate (PubChem CID 66301622) has the molecular formula C6H6BrN3O2 and a molecular weight of 232.04 g/mol. Its IUPAC name is methyl 4-amino-5-bromopyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-bromopyrimidine-2-carboxylate
PubChem CID66301622
Molecular FormulaC6H6BrN3O2
Molecular Weight232.04 g/mol
Exact Mass230.96
IUPAC Namemethyl 4-amino-5-bromopyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)c(N)n1
InChIInChI=1S/C6H6BrN3O2/c1-12-6(11)5-9-2-3(7)4(8)10-5/h2H,1H3,(H2,8,9,10)
InChIKeyQFPMDKUCSXAQLF-UHFFFAOYSA-N
XLogP0.61
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-bromopyrimidine-2-carboxylate?
The IUPAC name of methyl 4-amino-5-bromopyrimidine-2-carboxylate (CID 66301622) is methyl 4-amino-5-bromopyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-5-bromopyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-amino-5-bromopyrimidine-2-carboxylate is COC(=O)c1ncc(Br)c(N)n1.
What is the InChIKey of methyl 4-amino-5-bromopyrimidine-2-carboxylate?
The InChIKey is QFPMDKUCSXAQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O2/c1-12-6(11)5-9-2-3(7)4(8)10-5/h2H,1H3,(H2,8,9,10).
What are the key properties of methyl 4-amino-5-bromopyrimidine-2-carboxylate?
methyl 4-amino-5-bromopyrimidine-2-carboxylate has a molecular weight of 232.04 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-bromopyrimidine-2-carboxylate is sourced from PubChem (CID 66301622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).