2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile

C24H17ClF6N5O5+ — CID 177324562

About 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile

2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile (PubChem CID 177324562) has the molecular formula C24H17ClF6N5O5+ and a molecular weight of 604.87 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile
• PubChem CID: 177324562
• Molecular Formula: C24H17ClF6N5O5+
• Molecular Weight: 604.87 g/mol
• Exact Mass: 604.08
• IUPAC Name: 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile
• SMILES: CO[n+]1cc(OCCO)c(C#N)cc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(C(F)F)cc(C#N)c2Cl)c1=O
• InChI: InChI=1S/C24H17ClF6N5O5/c1-39-36-10-17(40-3-2-37)13(7-32)5-15(36)9-35-11-34-20(24(30,31)23(28)29)19(22(35)38)41-16-6-12(21(26)27)4-14(8-33)18(16)25/h4-6,10-11,21,23,37H,2-3,9H2,1H3/q+1
• InChIKey: JULNVRSEOJGKCH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.87
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile?

The IUPAC name of 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile (CID 177324562) is 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile.

What is the SMILES notation for 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile?

The canonical SMILES for 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile is CO[n+]1cc(OCCO)c(C#N)cc1Cn1cnc(C(F)(F)C(F)F)c(Oc2cc(C(F)F)cc(C#N)c2Cl)c1=O.

What is the InChIKey of 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile?

The InChIKey is JULNVRSEOJGKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF6N5O5/c1-39-36-10-17(40-3-2-37)13(7-32)5-15(36)9-35-11-34-20(24(30,31)23(28)29)19(22(35)38)41-16-6-12(21(26)27)4-14(8-33)18(16)25/h4-6,10-11,21,23,37H,2-3,9H2,1H3/q+1.

What are the key properties of 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile?

2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile has a molecular weight of 604.87 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-chloro-3-cyano-5-(difluoromethyl)phenoxy]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)pyrimidin-1-yl]methyl]-5-(2-hydroxyethoxy)-1-methoxypyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 177324562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).