2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile

C20H15ClF3N5O5 — CID 177324663

About 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile

2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile (PubChem CID 177324663) has the molecular formula C20H15ClF3N5O5 and a molecular weight of 497.82 g/mol. Its IUPAC name is 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile
• PubChem CID: 177324663
• Molecular Formula: C20H15ClF3N5O5
• Molecular Weight: 497.82 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile
• SMILES: Cc1cc(C#N)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(Cl)c(OCCO)c[n+]3[O-])c2=O)n1
• InChI: InChI=1S/C20H15ClF3N5O5/c1-11-4-12(7-25)5-16(27-11)34-17-18(20(22,23)24)26-10-28(19(17)31)8-13-6-14(21)15(9-29(13)32)33-3-2-30/h4-6,9-10,30H,2-3,8H2,1H3
• InChIKey: MZTQYJBHBCHYAQ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 137.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.82
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile?

The IUPAC name of 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile (CID 177324663) is 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile.

What is the SMILES notation for 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile?

The canonical SMILES for 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile is Cc1cc(C#N)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(Cl)c(OCCO)c[n+]3[O-])c2=O)n1.

What is the InChIKey of 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile?

The InChIKey is MZTQYJBHBCHYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O5/c1-11-4-12(7-25)5-16(27-11)34-17-18(20(22,23)24)26-10-28(19(17)31)8-13-6-14(21)15(9-29(13)32)33-3-2-30/h4-6,9-10,30H,2-3,8H2,1H3.

What are the key properties of 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile?

2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile has a molecular weight of 497.82 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-chloro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-6-methylpyridine-4-carbonitrile is sourced from PubChem (CID 177324663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).