ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

C24H27N5O4S — CID 162654227

IUPACethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C24H27N5O4S/c1-3-33-23(30)21-17(2)26-24(27-22(21)18-7-5-4-6-8-18)28-13-15-29(16-14-28)34(31,32)20-11-9-19(25)10-12-20/h4-12H,3,13-16,25H2,1-2H3
InChIKeyQOBNLKBXYVUAGR-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.72
Rot. Bonds6

About ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 162654227) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID162654227
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Nameethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C24H27N5O4S/c1-3-33-23(30)21-17(2)26-24(27-22(21)18-7-5-4-6-8-18)28-13-15-29(16-14-28)34(31,32)20-11-9-19(25)10-12-20/h4-12H,3,13-16,25H2,1-2H3
InChIKeyQOBNLKBXYVUAGR-UHFFFAOYSA-N
XLogP2.72
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylbenzoate
CID 40225226
Ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162643018
Ethyl 2-[4-(4-amino-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162646175
Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162646930
Ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162650913
Ethyl 2-[4-(4-acetamido-3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162651082
Ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162653067
Ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162655203
Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162657787
Ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162660033
Ethyl 2-[4-(4-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162661901
Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162662189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 162654227) is ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is QOBNLKBXYVUAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-3-33-23(30)21-17(2)26-24(27-22(21)18-7-5-4-6-8-18)28-13-15-29(16-14-28)34(31,32)20-11-9-19(25)10-12-20/h4-12H,3,13-16,25H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 162654227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).