4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium

C10H18ClN4O3+ — CID 87496890

IUPAC4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium
SMILESCOC1=NC([N+]2(C)CCOCC2)N(Cl)C(OC)=N1
InChIInChI=1S/C10H18ClN4O3/c1-15(4-6-18-7-5-15)9-12-8(16-2)13-10(17-3)14(9)11/h9H,4-7H2,1-3H3/q+1
InChIKeyYPSMMITVFNYWHG-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.22
Rot. Bonds1

About 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium

4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium (PubChem CID 87496890) has the molecular formula C10H18ClN4O3+ and a molecular weight of 277.73 g/mol. Its IUPAC name is 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium.

Molecular Properties

Compound Name4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium
PubChem CID87496890
Molecular FormulaC10H18ClN4O3+
Molecular Weight277.73 g/mol
Exact Mass277.11
IUPAC Name4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium
SMILESCOC1=NC([N+]2(C)CCOCC2)N(Cl)C(OC)=N1
InChIInChI=1S/C10H18ClN4O3/c1-15(4-6-18-7-5-15)9-12-8(16-2)13-10(17-3)14(9)11/h9H,4-7H2,1-3H3/q+1
InChIKeyYPSMMITVFNYWHG-UHFFFAOYSA-N
XLogP0.22
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
The IUPAC name of 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium (CID 87496890) is 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium.
What is the SMILES notation for 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
The canonical SMILES for 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium is COC1=NC([N+]2(C)CCOCC2)N(Cl)C(OC)=N1.
What is the InChIKey of 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
The InChIKey is YPSMMITVFNYWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN4O3/c1-15(4-6-18-7-5-15)9-12-8(16-2)13-10(17-3)14(9)11/h9H,4-7H2,1-3H3/q+1.
What are the key properties of 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium?
4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium has a molecular weight of 277.73 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-4,6-dimethoxy-2H-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium is sourced from PubChem (CID 87496890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).