3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione

C13H16ClFN2O2 — CID 113404410

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCC(C1CC2CCC1C2)n1c(=O)[nH]c(Cl)c(F)c1=O
InChIInChI=1S/C13H16ClFN2O2/c1-6(9-5-7-2-3-8(9)4-7)17-12(18)10(15)11(14)16-13(17)19/h6-9H,2-5H2,1H3,(H,16,19)
InChIKeyIQMQNZJTSKYGFH-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.33
Rot. Bonds2

About 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione

3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 113404410) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID113404410
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCC(C1CC2CCC1C2)n1c(=O)[nH]c(Cl)c(F)c1=O
InChIInChI=1S/C13H16ClFN2O2/c1-6(9-5-7-2-3-8(9)4-7)17-12(18)10(15)11(14)16-13(17)19/h6-9H,2-5H2,1H3,(H,16,19)
InChIKeyIQMQNZJTSKYGFH-UHFFFAOYSA-N
XLogP2.33
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione (CID 113404410) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione is CC(C1CC2CCC1C2)n1c(=O)[nH]c(Cl)c(F)c1=O.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is IQMQNZJTSKYGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-6(9-5-7-2-3-8(9)4-7)17-12(18)10(15)11(14)16-13(17)19/h6-9H,2-5H2,1H3,(H,16,19).
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 286.73 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).