ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate

C26H30FN5O6S — CID 162670471

IUPACethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H30FN5O6S/c1-5-38-25(33)23-16(2)29-26(30-24(23)17-6-9-21(36-3)22(14-17)37-4)31-10-12-32(13-11-31)39(34,35)18-7-8-20(28)19(27)15-18/h6-9,14-15H,5,10-13,28H2,1-4H3
InChIKeyJJLWDJAUAHXDSQ-UHFFFAOYSA-N
MW559.62 g/mol
LogP2.88
Rot. Bonds8

About ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 162670471) has the molecular formula C26H30FN5O6S and a molecular weight of 559.62 g/mol. Its IUPAC name is ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID162670471
Molecular FormulaC26H30FN5O6S
Molecular Weight559.62 g/mol
Exact Mass559.19
IUPAC Nameethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H30FN5O6S/c1-5-38-25(33)23-16(2)29-26(30-24(23)17-6-9-21(36-3)22(14-17)37-4)31-10-12-32(13-11-31)39(34,35)18-7-8-20(28)19(27)15-18/h6-9,14-15H,5,10-13,28H2,1-4H3
InChIKeyJJLWDJAUAHXDSQ-UHFFFAOYSA-N
XLogP2.88
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-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-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-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 162670471) is ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(F)c3)CC2)nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is JJLWDJAUAHXDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O6S/c1-5-38-25(33)23-16(2)29-26(30-24(23)17-6-9-21(36-3)22(14-17)37-4)31-10-12-32(13-11-31)39(34,35)18-7-8-20(28)19(27)15-18/h6-9,14-15H,5,10-13,28H2,1-4H3.
What are the key properties of ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 559.62 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-amino-3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 162670471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).