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

C26H29N5O5S — CID 162657787

IUPACethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H29N5O5S/c1-4-36-25(33)23-18(2)27-26(29-24(23)20-8-6-5-7-9-20)30-14-16-31(17-15-30)37(34,35)22-12-10-21(11-13-22)28-19(3)32/h5-13H,4,14-17H2,1-3H3,(H,28,32)
InChIKeyKDSGALRBUUYBMG-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.10
Rot. Bonds7

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

ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 162657787) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID162657787
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Nameethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H29N5O5S/c1-4-36-25(33)23-18(2)27-26(29-24(23)20-8-6-5-7-9-20)30-14-16-31(17-15-30)37(34,35)22-12-10-21(11-13-22)28-19(3)32/h5-13H,4,14-17H2,1-3H3,(H,28,32)
InChIKeyKDSGALRBUUYBMG-UHFFFAOYSA-N
XLogP3.10
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
CID 155534916
Ethyl 2-[4-(4-acetamido-3-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162643018
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-(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-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-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 162657787) is ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is KDSGALRBUUYBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-4-36-25(33)23-18(2)27-26(29-24(23)20-8-6-5-7-9-20)30-14-16-31(17-15-30)37(34,35)22-12-10-21(11-13-22)28-19(3)32/h5-13H,4,14-17H2,1-3H3,(H,28,32).
What are the key properties of ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 523.62 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 162657787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).