N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C21H19ClN6O3S — CID 163247179

IUPACN-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(Cl)nc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C21H19ClN6O3S/c1-13-5-4-6-14(2)20(13)17-9-19(31-15-7-8-18(22)23-10-15)26-21(25-17)27-32(29,30)16-11-24-28(3)12-16/h4-12H,1-3H3,(H,25,26,27)
InChIKeyYEUQUNVAHMWSJI-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.14
Rot. Bonds6

About N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163247179) has the molecular formula C21H19ClN6O3S and a molecular weight of 470.94 g/mol. Its IUPAC name is N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163247179
Molecular FormulaC21H19ClN6O3S
Molecular Weight470.94 g/mol
Exact Mass470.09
IUPAC NameN-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(Cl)nc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C21H19ClN6O3S/c1-13-5-4-6-14(2)20(13)17-9-19(31-15-7-8-18(22)23-10-15)26-21(25-17)27-32(29,30)16-11-24-28(3)12-16/h4-12H,1-3H3,(H,25,26,27)
InChIKeyYEUQUNVAHMWSJI-UHFFFAOYSA-N
XLogP4.14
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248104
N-[4-[3,5-dichloro-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247498
N-[4-[4-[2-(dimethylamino)ethyl]phenoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247164
N-[4-(2,6-dimethylphenyl)-6-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170413061
N-[4-(2,6-dimethylphenyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394170
N-[4-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599
N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247566
N-[4-(4-cyano-2,6-dimethylphenoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246929
N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393665
N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170394103
N-[4-(2,6-dimethylphenyl)-6-[2-fluoro-3-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163248130
N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408913

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163247179) is N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(Oc2ccc(Cl)nc2)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is YEUQUNVAHMWSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3S/c1-13-5-4-6-14(2)20(13)17-9-19(31-15-7-8-18(22)23-10-15)26-21(25-17)27-32(29,30)16-11-24-28(3)12-16/h4-12H,1-3H3,(H,25,26,27).
What are the key properties of N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 470.94 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163247179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).