[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate

C18H24N4O4S — CID 56682542

IUPAC[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate
SMILESCc1cc(C)nc(N(COC(=O)C(C)(C)C)S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C18H24N4O4S/c1-12-10-13(2)21-17(20-12)22(11-26-16(23)18(3,4)5)27(24,25)15-8-6-14(19)7-9-15/h6-10H,11,19H2,1-5H3
InChIKeyVXSBOXAQGVEMRI-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.42
Rot. Bonds5

About [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate

[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate (PubChem CID 56682542) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate
PubChem CID56682542
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate
SMILESCc1cc(C)nc(N(COC(=O)C(C)(C)C)S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C18H24N4O4S/c1-12-10-13(2)21-17(20-12)22(11-26-16(23)18(3,4)5)27(24,25)15-8-6-14(19)7-9-15/h6-10H,11,19H2,1-5H3
InChIKeyVXSBOXAQGVEMRI-UHFFFAOYSA-N
XLogP2.42
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate (CID 56682542) is [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate is Cc1cc(C)nc(N(COC(=O)C(C)(C)C)S(=O)(=O)c2ccc(N)cc2)n1.
What is the InChIKey of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate?
The InChIKey is VXSBOXAQGVEMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-12-10-13(2)21-17(20-12)22(11-26-16(23)18(3,4)5)27(24,25)15-8-6-14(19)7-9-15/h6-10H,11,19H2,1-5H3.
What are the key properties of [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate?
[(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate has a molecular weight of 392.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-aminophenyl)sulfonyl-(4,6-dimethylpyrimidin-2-yl)amino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56682542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).