5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile

C25H23F6N5O4 — CID 156903799

About 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile

5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 156903799) has the molecular formula C25H23F6N5O4 and a molecular weight of 571.48 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 156903799
• Molecular Formula: C25H23F6N5O4
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.17
• IUPAC Name: 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: CCc1c(C#N)cc(C(F)F)cc1Oc1c(C(F)(F)C(F)F)ncn(Cc2c(C)nc(C(C)O)nc2OC)c1=O
• InChI: InChI=1S/C25H23F6N5O4/c1-5-15-14(8-32)6-13(20(26)27)7-17(15)40-18-19(25(30,31)24(28)29)33-10-36(23(18)38)9-16-11(2)34-21(12(3)37)35-22(16)39-4/h6-7,10,12,20,24,37H,5,9H2,1-4H3
• InChIKey: ZUFNEYPZFHMZEH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 123.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile (CID 156903799) is 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile is CCc1c(C#N)cc(C(F)F)cc1Oc1c(C(F)(F)C(F)F)ncn(Cc2c(C)nc(C(C)O)nc2OC)c1=O.

What is the InChIKey of 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is ZUFNEYPZFHMZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O4/c1-5-15-14(8-32)6-13(20(26)27)7-17(15)40-18-19(25(30,31)24(28)29)33-10-36(23(18)38)9-16-11(2)34-21(12(3)37)35-22(16)39-4/h6-7,10,12,20,24,37H,5,9H2,1-4H3.

What are the key properties of 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 571.48 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-2-ethyl-3-[1-[[2-(1-hydroxyethyl)-4-methoxy-6-methylpyrimidin-5-yl]methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 156903799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).