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

C12H6ClF2N3O — CID 11335025

IUPAC2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c(Cl)ncc(F)c1=O
InChIInChI=1S/C12H6ClF2N3O/c13-12-17-5-10(15)11(19)18(12)6-7-1-2-9(14)3-8(7)4-16/h1-3,5H,6H2
InChIKeyKEINDKHZLXZNIA-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.09
Rot. Bonds2

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

2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile (PubChem CID 11335025) has the molecular formula C12H6ClF2N3O and a molecular weight of 281.65 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile
PubChem CID11335025
Molecular FormulaC12H6ClF2N3O
Molecular Weight281.65 g/mol
Exact Mass281.02
IUPAC Name2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1c(Cl)ncc(F)c1=O
InChIInChI=1S/C12H6ClF2N3O/c13-12-17-5-10(15)11(19)18(12)6-7-1-2-9(14)3-8(7)4-16/h1-3,5H,6H2
InChIKeyKEINDKHZLXZNIA-UHFFFAOYSA-N
XLogP2.09
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile (CID 11335025) is 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Cn1c(Cl)ncc(F)c1=O.
What is the InChIKey of 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is KEINDKHZLXZNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF2N3O/c13-12-17-5-10(15)11(19)18(12)6-7-1-2-9(14)3-8(7)4-16/h1-3,5H,6H2.
What are the key properties of 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile?
2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 281.65 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 11335025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).