N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide

C18H19N4O6S+ — CID 135962997

IUPACN-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2cc[n+](O)cc2)nc1OC
InChIInChI=1S/C18H19N4O6S/c1-26-13-6-4-5-7-14(13)28-15-17(21-29(3,24)25)19-16(20-18(15)27-2)12-8-10-22(23)11-9-12/h4-11,23H,1-3H3,(H,19,20,21)/q+1
InChIKeyOTZMEFPLGWUAFA-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.85
Rot. Bonds7

About N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide

N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide (PubChem CID 135962997) has the molecular formula C18H19N4O6S+ and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide
PubChem CID135962997
Molecular FormulaC18H19N4O6S+
Molecular Weight419.44 g/mol
Exact Mass419.10
IUPAC NameN-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide
SMILESCOc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2cc[n+](O)cc2)nc1OC
InChIInChI=1S/C18H19N4O6S/c1-26-13-6-4-5-7-14(13)28-15-17(21-29(3,24)25)19-16(20-18(15)27-2)12-8-10-22(23)11-9-12/h4-11,23H,1-3H3,(H,19,20,21)/q+1
InChIKeyOTZMEFPLGWUAFA-UHFFFAOYSA-N
XLogP1.85
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide?
The IUPAC name of N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide (CID 135962997) is N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide is COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2cc[n+](O)cc2)nc1OC.
What is the InChIKey of N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide?
The InChIKey is OTZMEFPLGWUAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N4O6S/c1-26-13-6-4-5-7-14(13)28-15-17(21-29(3,24)25)19-16(20-18(15)27-2)12-8-10-22(23)11-9-12/h4-11,23H,1-3H3,(H,19,20,21)/q+1.
What are the key properties of N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide?
N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide has a molecular weight of 419.44 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hydroxypyridin-1-ium-4-yl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 135962997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).