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

C12H7ClFN3O — CID 23069607

IUPAC2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(Cl)ncc(F)c1=O
InChIInChI=1S/C12H7ClFN3O/c13-12-16-6-10(14)11(18)17(12)7-9-4-2-1-3-8(9)5-15/h1-4,6H,7H2
InChIKeyYYSWQHSLYNFUAQ-UHFFFAOYSA-N
MW263.66 g/mol
LogP1.96
Rot. Bonds2

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

2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 23069607) has the molecular formula C12H7ClFN3O and a molecular weight of 263.66 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID23069607
Molecular FormulaC12H7ClFN3O
Molecular Weight263.66 g/mol
Exact Mass263.03
IUPAC Name2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(Cl)ncc(F)c1=O
InChIInChI=1S/C12H7ClFN3O/c13-12-16-6-10(14)11(18)17(12)7-9-4-2-1-3-8(9)5-15/h1-4,6H,7H2
InChIKeyYYSWQHSLYNFUAQ-UHFFFAOYSA-N
XLogP1.96
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.66
LogP ≤ 51.96
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]benzonitrile?
The IUPAC name of 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 23069607) is 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile is N#Cc1ccccc1Cn1c(Cl)ncc(F)c1=O.
What is the InChIKey of 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is YYSWQHSLYNFUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O/c13-12-16-6-10(14)11(18)17(12)7-9-4-2-1-3-8(9)5-15/h1-4,6H,7H2.
What are the key properties of 2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
2-[(2-chloro-5-fluoro-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 263.66 g/mol, XLogP of 1.96, 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]benzonitrile is sourced from PubChem (CID 23069607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).