N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C24H26N5O4PS — CID 163248104

IUPACN-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(P(C)(C)=O)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C24H26N5O4PS/c1-16-7-6-8-17(2)23(16)21-13-22(33-18-9-11-19(12-10-18)34(4,5)30)27-24(26-21)28-35(31,32)20-14-25-29(3)15-20/h6-15H,1-5H3,(H,26,27,28)
InChIKeyHGMRDTKUXCPNJC-UHFFFAOYSA-N
MW511.54 g/mol
LogP4.34
Rot. Bonds7

About N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163248104) has the molecular formula C24H26N5O4PS and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163248104
Molecular FormulaC24H26N5O4PS
Molecular Weight511.54 g/mol
Exact Mass511.14
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(P(C)(C)=O)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C24H26N5O4PS/c1-16-7-6-8-17(2)23(16)21-13-22(33-18-9-11-19(12-10-18)34(4,5)30)27-24(26-21)28-35(31,32)20-14-25-29(3)15-20/h6-15H,1-5H3,(H,26,27,28)
InChIKeyHGMRDTKUXCPNJC-UHFFFAOYSA-N
XLogP4.34
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(6-chloro-3-pyridinyl)oxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247179
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-(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-[4-(2,5-dimethylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170413061
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-cyano-2,6-dimethylphenoxy)-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163246929
N-[4-(2,6-dimethylphenyl)-6-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247566
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-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393858
N-[4-[1-[(2-chlorophenyl)methyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393665

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163248104) is N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(Oc2ccc(P(C)(C)=O)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is HGMRDTKUXCPNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N5O4PS/c1-16-7-6-8-17(2)23(16)21-13-22(33-18-9-11-19(12-10-18)34(4,5)30)27-24(26-21)28-35(31,32)20-14-25-29(3)15-20/h6-15H,1-5H3,(H,26,27,28).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 511.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-(4-dimethylphosphorylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163248104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).