1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C14H17N3O2 — CID 79874205

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C1CC2CCC1C2)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H17N3O2/c1-8(12-5-9-2-3-10(12)4-9)17-7-11(6-15)13(18)16-14(17)19/h7-10,12H,2-5H2,1H3,(H,16,18,19)
InChIKeyPTLRAEYYLKLLFG-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.41
Rot. Bonds2

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79874205) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79874205
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C1CC2CCC1C2)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C14H17N3O2/c1-8(12-5-9-2-3-10(12)4-9)17-7-11(6-15)13(18)16-14(17)19/h7-10,12H,2-5H2,1H3,(H,16,18,19)
InChIKeyPTLRAEYYLKLLFG-UHFFFAOYSA-N
XLogP1.41
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione
CID 98243165
1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875738
1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13398269
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]imidazolidine-2,4,5-trione
CID 98186157
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]imidazolidine-2,4,5-trione
CID 98186158
1-[1-(dimethylamino)-4-methylpentan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874444
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-hydroxy-2-methylpyridin-4-one
CID 82212027
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404410
2-amino-1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzimidazole-4-carbonitrile
CID 104718624
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-amine
CID 106557738
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methylimidazolidin-4-one
CID 83237826

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79874205) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is CC(C1CC2CCC1C2)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is PTLRAEYYLKLLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8(12-5-9-2-3-10(12)4-9)17-7-11(6-15)13(18)16-14(17)19/h7-10,12H,2-5H2,1H3,(H,16,18,19).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79874205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).