5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C33H39ClF2N4O6 — CID 123666649

About 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 123666649) has the molecular formula C33H39ClF2N4O6 and a molecular weight of 661.15 g/mol. Its IUPAC name is 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 123666649
• Molecular Formula: C33H39ClF2N4O6
• Molecular Weight: 661.15 g/mol
• Exact Mass: 660.25
• IUPAC Name: 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• SMILES: CC(F)c1nc2oc(=O)cc(CCCC3(Cl)CC3)c2c(=O)[nH]1.CCCC1(CCCc2cc(=O)oc3nc(C(C)F)[nH]c(=O)c23)CC1
• InChI: InChI=1S/C18H23FN2O3.C15H16ClFN2O3/c1-3-6-18(8-9-18)7-4-5-12-10-13(22)24-17-14(12)16(23)20-15(21-17)11(2)19;1-8(17)12-18-13(21)11-9(3-2-4-15(16)5-6-15)7-10(20)22-14(11)19-12/h10-11H,3-9H2,1-2H3,(H,20,21,23);7-8H,2-6H2,1H3,(H,18,19,21)
• InChIKey: HZORUVYADNTNAB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 151.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.15
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123666649) is 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

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

The canonical SMILES for 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC(F)c1nc2oc(=O)cc(CCCC3(Cl)CC3)c2c(=O)[nH]1.CCCC1(CCCc2cc(=O)oc3nc(C(C)F)[nH]c(=O)c23)CC1.

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

The InChIKey is HZORUVYADNTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3.C15H16ClFN2O3/c1-3-6-18(8-9-18)7-4-5-12-10-13(22)24-17-14(12)16(23)20-15(21-17)11(2)19;1-8(17)12-18-13(21)11-9(3-2-4-15(16)5-6-15)7-10(20)22-14(11)19-12/h10-11H,3-9H2,1-2H3,(H,20,21,23);7-8H,2-6H2,1H3,(H,18,19,21).

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

5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 661.15 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123666649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).