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

C12H7ClFN3O — CID 107885724

IUPAC5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cnc(Cl)cc2=O)ccc1F
InChIInChI=1S/C12H7ClFN3O/c13-11-4-12(18)17(7-16-11)6-8-1-2-10(14)9(3-8)5-15/h1-4,7H,6H2
InChIKeyPYVVXLYETBEWAC-UHFFFAOYSA-N
MW263.66 g/mol
LogP1.96
Rot. Bonds2

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

5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107885724) has the molecular formula C12H7ClFN3O and a molecular weight of 263.66 g/mol. Its IUPAC name is 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107885724
Molecular FormulaC12H7ClFN3O
Molecular Weight263.66 g/mol
Exact Mass263.03
IUPAC Name5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cnc(Cl)cc2=O)ccc1F
InChIInChI=1S/C12H7ClFN3O/c13-11-4-12(18)17(7-16-11)6-8-1-2-10(14)9(3-8)5-15/h1-4,7H,6H2
InChIKeyPYVVXLYETBEWAC-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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Related Compounds

4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114582271
5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
CID 86793111
5-[(2-chloro-4-pyridinyl)methyl]-2-fluorobenzonitrile
CID 166100415
6-chloro-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 114582406
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 107881999
2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 114012520
6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
CID 114582049
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582118
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (CID 107885724) is 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is N#Cc1cc(Cn2cnc(Cl)cc2=O)ccc1F.
What is the InChIKey of 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is PYVVXLYETBEWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O/c13-11-4-12(18)17(7-16-11)6-8-1-2-10(14)9(3-8)5-15/h1-4,7H,6H2.
What are the key properties of 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile 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 5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107885724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).