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

C26H28FN5O5S — CID 162653067

IUPACethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(F)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H28FN5O5S/c1-4-37-25(34)23-17(2)28-26(30-24(23)19-8-6-5-7-9-19)31-12-14-32(15-13-31)38(35,36)20-10-11-22(21(27)16-20)29-18(3)33/h5-11,16H,4,12-15H2,1-3H3,(H,29,33)
InChIKeyOYMGYNDSSVLQMM-UHFFFAOYSA-N
MW541.61 g/mol
LogP3.24
Rot. Bonds7

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

ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 162653067) has the molecular formula C26H28FN5O5S and a molecular weight of 541.61 g/mol. Its IUPAC name is ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID162653067
Molecular FormulaC26H28FN5O5S
Molecular Weight541.61 g/mol
Exact Mass541.18
IUPAC Nameethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(F)c3)CC2)nc1-c1ccccc1
InChIInChI=1S/C26H28FN5O5S/c1-4-37-25(34)23-17(2)28-26(30-24(23)19-8-6-5-7-9-19)31-12-14-32(15-13-31)38(35,36)20-10-11-22(21(27)16-20)29-18(3)33/h5-11,16H,4,12-15H2,1-3H3,(H,29,33)
InChIKeyOYMGYNDSSVLQMM-UHFFFAOYSA-N
XLogP3.24
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 162653067) is ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(F)c3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is OYMGYNDSSVLQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5S/c1-4-37-25(34)23-17(2)28-26(30-24(23)19-8-6-5-7-9-19)31-12-14-32(15-13-31)38(35,36)20-10-11-22(21(27)16-20)29-18(3)33/h5-11,16H,4,12-15H2,1-3H3,(H,29,33).
What are the key properties of ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 3.24, 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-acetamido-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 162653067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).