methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate

C14H10BrN3O2 — CID 45158634

IUPACmethyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn3cc(Br)cnc3n2)cc1
InChIInChI=1S/C14H10BrN3O2/c1-20-13(19)10-4-2-9(3-5-10)12-8-18-7-11(15)6-16-14(18)17-12/h2-8H,1H3
InChIKeyIBYVUIAGPODBIT-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.95
Rot. Bonds2

About methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate

methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate (PubChem CID 45158634) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate
PubChem CID45158634
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Namemethyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn3cc(Br)cnc3n2)cc1
InChIInChI=1S/C14H10BrN3O2/c1-20-13(19)10-4-2-9(3-5-10)12-8-18-7-11(15)6-16-14(18)17-12/h2-8H,1H3
InChIKeyIBYVUIAGPODBIT-UHFFFAOYSA-N
XLogP2.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate (CID 45158634) is methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate is COC(=O)c1ccc(-c2cn3cc(Br)cnc3n2)cc1.
What is the InChIKey of methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate?
The InChIKey is IBYVUIAGPODBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-20-13(19)10-4-2-9(3-5-10)12-8-18-7-11(15)6-16-14(18)17-12/h2-8H,1H3.
What are the key properties of methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate?
methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate has a molecular weight of 332.16 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-bromoimidazo[1,2-a]pyrimidin-2-yl)benzoate is sourced from PubChem (CID 45158634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).