5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile

C13H11FN4O2 — CID 107880877

IUPAC5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCn1cc(N)c(=O)n(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C13H11FN4O2/c1-17-7-11(16)12(19)18(13(17)20)6-8-2-3-10(14)9(4-8)5-15/h2-4,7H,6,16H2,1H3
InChIKeyHGSWEQQOTNZAIP-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.19
Rot. Bonds2

About 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile

5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107880877) has the molecular formula C13H11FN4O2 and a molecular weight of 274.26 g/mol. Its IUPAC name is 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107880877
Molecular FormulaC13H11FN4O2
Molecular Weight274.26 g/mol
Exact Mass274.09
IUPAC Name5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCn1cc(N)c(=O)n(Cc2ccc(F)c(C#N)c2)c1=O
InChIInChI=1S/C13H11FN4O2/c1-17-7-11(16)12(19)18(13(17)20)6-8-2-3-10(14)9(4-8)5-15/h2-4,7H,6,16H2,1H3
InChIKeyHGSWEQQOTNZAIP-UHFFFAOYSA-N
XLogP0.19
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[(2,5-difluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 63801141
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
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
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
5-amino-3-[(3-bromo-5-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 79709992
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 102974936
5-amino-3-[(2-chloro-5-fluorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 102616051
5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
CID 86793111
4-amino-1-[(3-cyano-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 107880942
5-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107887891

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (CID 107880877) is 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is Cn1cc(N)c(=O)n(Cc2ccc(F)c(C#N)c2)c1=O.
What is the InChIKey of 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is HGSWEQQOTNZAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2/c1-17-7-11(16)12(19)18(13(17)20)6-8-2-3-10(14)9(4-8)5-15/h2-4,7H,6,16H2,1H3.
What are the key properties of 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 274.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).