2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

C12H6BrClFN3O — CID 11359839

IUPAC2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C12H6BrClFN3O/c13-10-5-17-12(14)18(11(10)19)6-8-3-9(15)2-1-7(8)4-16/h1-3,5H,6H2
InChIKeyHMSVSBLFEOIIJH-UHFFFAOYSA-N
MW342.56 g/mol
LogP2.72
Rot. Bonds2

About 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 11359839) has the molecular formula C12H6BrClFN3O and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID11359839
Molecular FormulaC12H6BrClFN3O
Molecular Weight342.56 g/mol
Exact Mass340.94
IUPAC Name2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C12H6BrClFN3O/c13-10-5-17-12(14)18(11(10)19)6-8-3-9(15)2-1-7(8)4-16/h1-3,5H,6H2
InChIKeyHMSVSBLFEOIIJH-UHFFFAOYSA-N
XLogP2.72
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile (CID 11359839) is 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1c(Cl)ncc(Br)c1=O.
What is the InChIKey of 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is HMSVSBLFEOIIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClFN3O/c13-10-5-17-12(14)18(11(10)19)6-8-3-9(15)2-1-7(8)4-16/h1-3,5H,6H2.
What are the key properties of 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 342.56 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chloro-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 11359839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).