N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C22H22N4O6S — CID 10205429

IUPACN-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCO
InChIInChI=1S/C22H22N4O6S/c1-15-10-11-19(23-14-15)33(28,29)26-21-20(32-18-9-5-4-8-17(18)30-3)22(25-16(2)24-21)31-13-7-6-12-27/h4-5,8-11,14,27H,12-13H2,1-3H3,(H,24,25,26)
InChIKeyXSBZKVKTYQWLQU-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.46
Rot. Bonds8

About N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 10205429) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
PubChem CID10205429
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC NameN-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCO
InChIInChI=1S/C22H22N4O6S/c1-15-10-11-19(23-14-15)33(28,29)26-21-20(32-18-9-5-4-8-17(18)30-3)22(25-16(2)24-21)31-13-7-6-12-27/h4-5,8-11,14,27H,12-13H2,1-3H3,(H,24,25,26)
InChIKeyXSBZKVKTYQWLQU-UHFFFAOYSA-N
XLogP2.46
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10210228
4-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxybut-2-ynyl carbamate
CID 142655963
N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10145604
N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(4-pyrimidin-2-yloxybut-2-ynoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 10282919
N-[6-methoxy-5-(2-methoxyphenoxy)-2-(2-methoxy-4-pyridinyl)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 54011551
2-hydroxyethyl 4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxylate
CID 54441379
N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide
CID 135550517
N-[5-(2-methoxyphenoxy)-6-[2-[(4-methylphenyl)sulfonylamino]ethoxy]-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 18184249
4-[5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-2-pyrimidin-2-ylpyrimidin-4-yl]oxybut-2-ynyl N-pyridin-2-ylcarbamate
CID 10212021
N-[2-[2-(hydroxymethyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 142092922
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
N-[6-methoxy-5-(2-methylphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 71158041

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 10205429) is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCO.
What is the InChIKey of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The InChIKey is XSBZKVKTYQWLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-15-10-11-19(23-14-15)33(28,29)26-21-20(32-18-9-5-4-8-17(18)30-3)22(25-16(2)24-21)31-13-7-6-12-27/h4-5,8-11,14,27H,12-13H2,1-3H3,(H,24,25,26).
What are the key properties of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 470.51 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 10205429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).