3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid

C28H42N6O6SSi — CID 163243891

IUPAC3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(OC[C@H](N)CC(C)C)nc(NS(=O)(=O)c2cc(C(=O)O)n(COCC[Si](C)(C)C)n2)n1
InChIInChI=1S/C28H42N6O6SSi/c1-18(2)13-21(29)16-40-24-14-22(26-19(3)9-8-10-20(26)4)30-28(31-24)33-41(37,38)25-15-23(27(35)36)34(32-25)17-39-11-12-42(5,6)7/h8-10,14-15,18,21H,11-13,16-17,29H2,1-7H3,(H,35,36)(H,30,31,33)/t21-/m1/s1
InChIKeyCKMXJMQAIWFZMB-OAQYLSRUSA-N
MW618.83 g/mol
LogP4.52
Rot. Bonds15

About 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid

3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid (PubChem CID 163243891) has the molecular formula C28H42N6O6SSi and a molecular weight of 618.83 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
PubChem CID163243891
Molecular FormulaC28H42N6O6SSi
Molecular Weight618.83 g/mol
Exact Mass618.27
IUPAC Name3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid
SMILESCc1cccc(C)c1-c1cc(OC[C@H](N)CC(C)C)nc(NS(=O)(=O)c2cc(C(=O)O)n(COCC[Si](C)(C)C)n2)n1
InChIInChI=1S/C28H42N6O6SSi/c1-18(2)13-21(29)16-40-24-14-22(26-19(3)9-8-10-20(26)4)30-28(31-24)33-41(37,38)25-15-23(27(35)36)34(32-25)17-39-11-12-42(5,6)7/h8-10,14-15,18,21H,11-13,16-17,29H2,1-7H3,(H,35,36)(H,30,31,33)/t21-/m1/s1
InChIKeyCKMXJMQAIWFZMB-OAQYLSRUSA-N
XLogP4.52
TPSA171.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.83
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid (CID 163243891) is 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid is Cc1cccc(C)c1-c1cc(OC[C@H](N)CC(C)C)nc(NS(=O)(=O)c2cc(C(=O)O)n(COCC[Si](C)(C)C)n2)n1.
What is the InChIKey of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?
The InChIKey is CKMXJMQAIWFZMB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H42N6O6SSi/c1-18(2)13-21(29)16-40-24-14-22(26-19(3)9-8-10-20(26)4)30-28(31-24)33-41(37,38)25-15-23(27(35)36)34(32-25)17-39-11-12-42(5,6)7/h8-10,14-15,18,21H,11-13,16-17,29H2,1-7H3,(H,35,36)(H,30,31,33)/t21-/m1/s1.
What are the key properties of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid?
3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid has a molecular weight of 618.83 g/mol, XLogP of 4.52, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 163243891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).