5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile

C12H9FN4O2 — CID 107880872

IUPAC5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cc(N)c(=O)[nH]c2=O)ccc1F
InChIInChI=1S/C12H9FN4O2/c13-9-2-1-7(3-8(9)4-14)5-17-6-10(15)11(18)16-12(17)19/h1-3,6H,5,15H2,(H,16,18,19)
InChIKeySEMHWVPIXCNRED-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.18
Rot. Bonds2

About 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile

5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107880872) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107880872
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(Cn2cc(N)c(=O)[nH]c2=O)ccc1F
InChIInChI=1S/C12H9FN4O2/c13-9-2-1-7(3-8(9)4-14)5-17-6-10(15)11(18)16-12(17)19/h1-3,6H,5,15H2,(H,16,18,19)
InChIKeySEMHWVPIXCNRED-UHFFFAOYSA-N
XLogP0.18
TPSA104.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 82918396
2-fluoro-5-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 103758915
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875215
1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 2823148
5-amino-1-[(3,4-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 63799374
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 115557364
5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 44594485
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
5-[(6-aminoindol-1-yl)methyl]-2-fluorobenzonitrile
CID 107880798

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile (CID 107880872) is 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is N#Cc1cc(Cn2cc(N)c(=O)[nH]c2=O)ccc1F.
What is the InChIKey of 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is SEMHWVPIXCNRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c13-9-2-1-7(3-8(9)4-14)5-17-6-10(15)11(18)16-12(17)19/h1-3,6H,5,15H2,(H,16,18,19).
What are the key properties of 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile?
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 260.23 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).