4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile

C12H7BrFN3O — CID 66309151

IUPAC4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2cncc(Br)c2=O)c(F)c1
InChIInChI=1S/C12H7BrFN3O/c13-10-5-16-7-17(12(10)18)6-9-2-1-8(4-15)3-11(9)14/h1-3,5,7H,6H2
InChIKeyURYAKUNVSNZOHY-UHFFFAOYSA-N
MW308.11 g/mol
LogP2.06
Rot. Bonds2

About 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile

4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 66309151) has the molecular formula C12H7BrFN3O and a molecular weight of 308.11 g/mol. Its IUPAC name is 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID66309151
Molecular FormulaC12H7BrFN3O
Molecular Weight308.11 g/mol
Exact Mass306.98
IUPAC Name4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2cncc(Br)c2=O)c(F)c1
InChIInChI=1S/C12H7BrFN3O/c13-10-5-16-7-17(12(10)18)6-9-2-1-8(4-15)3-11(9)14/h1-3,5,7H,6H2
InChIKeyURYAKUNVSNZOHY-UHFFFAOYSA-N
XLogP2.06
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile (CID 66309151) is 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(Cn2cncc(Br)c2=O)c(F)c1.
What is the InChIKey of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is URYAKUNVSNZOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3O/c13-10-5-16-7-17(12(10)18)6-9-2-1-8(4-15)3-11(9)14/h1-3,5,7H,6H2.
What are the key properties of 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile?
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 308.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 66309151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).