5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C16H19FN2O3 — CID 58187435

IUPAC5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC1CC1CCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12
InChIInChI=1S/C16H19FN2O3/c1-3-9-6-10(9)4-5-11-7-12(20)22-16-13(11)15(21)18-14(19-16)8(2)17/h7-10H,3-6H2,1-2H3,(H,18,19,21)
InChIKeyGLLJOHRUKSPNNB-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.89
Rot. Bonds5

About 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187435) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187435
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC1CC1CCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12
InChIInChI=1S/C16H19FN2O3/c1-3-9-6-10(9)4-5-11-7-12(20)22-16-13(11)15(21)18-14(19-16)8(2)17/h7-10H,3-6H2,1-2H3,(H,18,19,21)
InChIKeyGLLJOHRUKSPNNB-UHFFFAOYSA-N
XLogP2.89
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187435) is 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC1CC1CCc1cc(=O)oc2nc(C(C)F)[nH]c(=O)c12.
What is the InChIKey of 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GLLJOHRUKSPNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-3-9-6-10(9)4-5-11-7-12(20)22-16-13(11)15(21)18-14(19-16)8(2)17/h7-10H,3-6H2,1-2H3,(H,18,19,21).
What are the key properties of 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 306.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).