methyl 2-bromopyrimidine-4-carboxylate

C6H5BrN2O2 — CID 70701151

IUPACmethyl 2-bromopyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(Br)n1
InChIInChI=1S/C6H5BrN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
InChIKeyOAKFMNMNMOCFFO-UHFFFAOYSA-N
MW217.02 g/mol
LogP1.03
Rot. Bonds1

About methyl 2-bromopyrimidine-4-carboxylate

methyl 2-bromopyrimidine-4-carboxylate (PubChem CID 70701151) has the molecular formula C6H5BrN2O2 and a molecular weight of 217.02 g/mol. Its IUPAC name is methyl 2-bromopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromopyrimidine-4-carboxylate
PubChem CID70701151
Molecular FormulaC6H5BrN2O2
Molecular Weight217.02 g/mol
Exact Mass215.95
IUPAC Namemethyl 2-bromopyrimidine-4-carboxylate
SMILESCOC(=O)c1ccnc(Br)n1
InChIInChI=1S/C6H5BrN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3
InChIKeyOAKFMNMNMOCFFO-UHFFFAOYSA-N
XLogP1.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromopyrimidine-4-carboxylate?
The IUPAC name of methyl 2-bromopyrimidine-4-carboxylate (CID 70701151) is methyl 2-bromopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-bromopyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-bromopyrimidine-4-carboxylate is COC(=O)c1ccnc(Br)n1.
What is the InChIKey of methyl 2-bromopyrimidine-4-carboxylate?
The InChIKey is OAKFMNMNMOCFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3.
What are the key properties of methyl 2-bromopyrimidine-4-carboxylate?
methyl 2-bromopyrimidine-4-carboxylate has a molecular weight of 217.02 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromopyrimidine-4-carboxylate is sourced from PubChem (CID 70701151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).