ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

C27H31N5O6S — CID 162643018

IUPACethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H31N5O6S/c1-5-38-26(34)24-18(2)28-27(30-25(24)20-9-7-6-8-10-20)31-13-15-32(16-14-31)39(35,36)21-11-12-22(29-19(3)33)23(17-21)37-4/h6-12,17H,5,13-16H2,1-4H3,(H,29,33)
InChIKeyODZVMGKRPLQMBL-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.11
Rot. Bonds8

About ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 162643018) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID162643018
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Nameethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H31N5O6S/c1-5-38-26(34)24-18(2)28-27(30-25(24)20-9-7-6-8-10-20)31-13-15-32(16-14-31)39(35,36)21-11-12-22(29-19(3)33)23(17-21)37-4/h6-12,17H,5,13-16H2,1-4H3,(H,29,33)
InChIKeyODZVMGKRPLQMBL-UHFFFAOYSA-N
XLogP3.11
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-amino-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162649312
Ethyl 2-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162650913
Ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162652948
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
Ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 162663347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 162643018) is ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is ODZVMGKRPLQMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-5-38-26(34)24-18(2)28-27(30-25(24)20-9-7-6-8-10-20)31-13-15-32(16-14-31)39(35,36)21-11-12-22(29-19(3)33)23(17-21)37-4/h6-12,17H,5,13-16H2,1-4H3,(H,29,33).
What are the key properties of ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 162643018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).