4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine

C16H11Cl2N3O3 — CID 18630953

IUPAC4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1Cl
InChIInChI=1S/C16H11Cl2N3O3/c1-23-11-4-2-3-5-12(11)24-13-14(17)19-16(20-15(13)18)10-6-8-21(22)9-7-10/h2-9H,1H3
InChIKeyIHAJHRVAYWPOPV-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.88
Rot. Bonds4

About 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine

4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine (PubChem CID 18630953) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine
PubChem CID18630953
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Name4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1Cl
InChIInChI=1S/C16H11Cl2N3O3/c1-23-11-4-2-3-5-12(11)24-13-14(17)19-16(20-15(13)18)10-6-8-21(22)9-7-10/h2-9H,1H3
InChIKeyIHAJHRVAYWPOPV-UHFFFAOYSA-N
XLogP3.88
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine (CID 18630953) is 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine is COc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine?
The InChIKey is IHAJHRVAYWPOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c1-23-11-4-2-3-5-12(11)24-13-14(17)19-16(20-15(13)18)10-6-8-21(22)9-7-10/h2-9H,1H3.
What are the key properties of 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine?
4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine has a molecular weight of 364.19 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine is sourced from PubChem (CID 18630953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).