5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C57H71F3N6O9 — CID 123986408

About 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 123986408) has the molecular formula C57H71F3N6O9 and a molecular weight of 1041.22 g/mol. Its IUPAC name is 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 123986408
• Molecular Formula: C57H71F3N6O9
• Molecular Weight: 1041.22 g/mol
• Exact Mass: 1040.52
• IUPAC Name: 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• SMILES: CC(F)c1nc2oc(=O)cc(CCC3CC3C3CCCC3)c2c(=O)[nH]1.CC(F)c1nc2oc(=O)cc(CCCC3CC3C(C)C)c2c(=O)[nH]1.CC(F)c1nc2oc(=O)cc(CCCC3CC3C3CCCC3)c2c(=O)[nH]1
• InChI: InChI=1S/C20H25FN2O3.C19H23FN2O3.C18H23FN2O3/c1-11(21)18-22-19(25)17-14(10-16(24)26-20(17)23-18)8-4-7-13-9-15(13)12-5-2-3-6-12;1-10(20)17-21-18(24)16-13(9-15(23)25-19(16)22-17)7-6-12-8-14(12)11-4-2-3-5-11;1-9(2)13-7-11(13)5-4-6-12-8-14(22)24-18-15(12)17(23)20-16(21-18)10(3)19/h10-13,15H,2-9H2,1H3,(H,22,23,25);9-12,14H,2-8H2,1H3,(H,21,22,24);8-11,13H,4-7H2,1-3H3,(H,20,21,23)
• InChIKey: ZWPMBVBMOMCZBK-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 227.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.22
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123986408) is 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC(F)c1nc2oc(=O)cc(CCC3CC3C3CCCC3)c2c(=O)[nH]1.CC(F)c1nc2oc(=O)cc(CCCC3CC3C(C)C)c2c(=O)[nH]1.CC(F)c1nc2oc(=O)cc(CCCC3CC3C3CCCC3)c2c(=O)[nH]1.

What is the InChIKey of 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The InChIKey is ZWPMBVBMOMCZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3.C19H23FN2O3.C18H23FN2O3/c1-11(21)18-22-19(25)17-14(10-16(24)26-20(17)23-18)8-4-7-13-9-15(13)12-5-2-3-6-12;1-10(20)17-21-18(24)16-13(9-15(23)25-19(16)22-17)7-6-12-8-14(12)11-4-2-3-5-11;1-9(2)13-7-11(13)5-4-6-12-8-14(22)24-18-15(12)17(23)20-16(21-18)10(3)19/h10-13,15H,2-9H2,1H3,(H,22,23,25);9-12,14H,2-8H2,1H3,(H,21,22,24);8-11,13H,4-7H2,1-3H3,(H,20,21,23).

What are the key properties of 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 1041.22 g/mol, XLogP of 11.24, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123986408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).