6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide

C15H20ClN3O4 — CID 131997279

IUPAC6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc(Cl)n1
InChIInChI=1S/C15H20ClN3O4/c1-17-15(21)11-8-10(9-12(16)19-11)14(20)18-5-2-4-13-22-6-3-7-23-13/h8-9,13H,2-7H2,1H3,(H,17,21)(H,18,20)
InChIKeyXKWSCFXUTAOQIN-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.37
Rot. Bonds6

About 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide

6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide (PubChem CID 131997279) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide
PubChem CID131997279
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc(Cl)n1
InChIInChI=1S/C15H20ClN3O4/c1-17-15(21)11-8-10(9-12(16)19-11)14(20)18-5-2-4-13-22-6-3-7-23-13/h8-9,13H,2-7H2,1H3,(H,17,21)(H,18,20)
InChIKeyXKWSCFXUTAOQIN-UHFFFAOYSA-N
XLogP1.37
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide?
The IUPAC name of 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide (CID 131997279) is 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide?
The canonical SMILES for 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)NCCCC2OCCCO2)cc(Cl)n1.
What is the InChIKey of 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide?
The InChIKey is XKWSCFXUTAOQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-17-15(21)11-8-10(9-12(16)19-11)14(20)18-5-2-4-13-22-6-3-7-23-13/h8-9,13H,2-7H2,1H3,(H,17,21)(H,18,20).
What are the key properties of 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide?
6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide has a molecular weight of 341.80 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3-(1,3-dioxan-2-yl)propyl]-2-N-methylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 131997279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).