6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide

C17H13ClN4O4 — CID 21200271

IUPAC6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1C(N)=O
InChIInChI=1S/C17H13ClN4O4/c1-25-11-4-2-3-5-12(11)26-14-13(16(19)23)20-17(21-15(14)18)10-6-8-22(24)9-7-10/h2-9H,1H3,(H2,19,23)
InChIKeySNHZYOOAZDEKFJ-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.33
Rot. Bonds5

About 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide

6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide (PubChem CID 21200271) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide
PubChem CID21200271
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1C(N)=O
InChIInChI=1S/C17H13ClN4O4/c1-25-11-4-2-3-5-12(11)26-14-13(16(19)23)20-17(21-15(14)18)10-6-8-22(24)9-7-10/h2-9H,1H3,(H2,19,23)
InChIKeySNHZYOOAZDEKFJ-UHFFFAOYSA-N
XLogP2.33
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide (CID 21200271) is 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide is COc1ccccc1Oc1c(Cl)nc(-c2cc[n+]([O-])cc2)nc1C(N)=O.
What is the InChIKey of 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide?
The InChIKey is SNHZYOOAZDEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-25-11-4-2-3-5-12(11)26-14-13(16(19)23)20-17(21-15(14)18)10-6-8-22(24)9-7-10/h2-9H,1H3,(H2,19,23).
What are the key properties of 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide?
6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide has a molecular weight of 372.77 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 21200271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).